 Entering Gaussian System, Link 0=g09
 Input=phe_RS_H_Neu_CuCl_H2O.com
 Output=phe_RS_H_Neu_CuCl_H2O.log
 Initial command:
 /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1.exe "/gpfs/scratch/acf6/Gau-37437.inp" -scrdir="/gpfs/scratch/acf6/"
 Entering Link 1 = /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1.exe PID=     37438.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
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 Rights clause in FAR 52.227-19.
  
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 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                16-May-2021 
 ******************************************
 %nproc=16
 Will use up to   16 processors via shared memory.
 %mem=32GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-311++G(d,p) Int=(Grid=UltraFine) CPHF=(Grid=Fine) SCRF=
 PCM Opt=(modredundant,CalcAll)
 ----------------------------------------------------------------------
 1/10=4,14=-1,18=120,19=15,26=4,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(3);
 2/9=110/2;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 2/9=110/2;
 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2205,71=2,74=-3,75=-5,140=1/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(-8);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 Leave Link    1 at Sun May 16 16:56:54 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l101.exe)
 ---------------------
 Phe_RS_H_Neu_CuCl_H2O
 ---------------------
 Symbolic Z-matrix:
 Charge =  2 Multiplicity = 2
 C                    -7.51821   0.05575  -0.37401 
 C                    -6.30736   0.62744  -0.58803 
 C                    -5.20642  -0.16892  -1.01092 
 C                    -5.39206  -1.57229  -1.2194 
 C                    -6.60381  -2.14056  -1.00601 
 C                    -7.68064  -1.33563  -0.57724 
 C                    -3.88344   0.45001  -1.27623 
 C                    -2.78519  -0.08121  -0.34554 
 H                    -3.9487    1.52875  -1.19993 
 H                    -3.60678   0.20142  -2.30095 
 H                    -6.15902   1.6815   -0.43996 
 H                    -8.64279  -1.78502  -0.40607 
 H                    -8.3579    0.64313  -0.05115 
 H                    -4.56102  -2.16452  -1.55755 
 H                    -6.75683  -3.19218  -1.1625 
 H                     8.58991  -0.49229   0.76924 
 C                     7.71313  -0.78943   0.22008 
 C                     6.46667  -0.32067   0.60857 
 C                     7.82744  -1.63854  -0.86616 
 H                     4.01455   0.26176   1.32123 
 H                     6.38671   0.33211   1.46215 
 H                     8.79336  -2.00508  -1.16794 
 H                     4.44499   2.46558   0.14864 
 H                     5.18314   1.78458  -1.14303 
 C                     5.32098  -0.69279  -0.08275 
 C                     6.68933  -2.01991  -1.56114 
 N                     4.27961   2.03217  -0.75424 
 C                     3.96518  -0.17723   0.32899 
 C                     5.44765  -1.55072  -1.17165 
 H                     6.76907  -2.68631  -2.40272 
 H                     2.03447   1.83079   0.71097 
 C                     3.3836    0.83535  -0.64551 
 H                     4.56898  -1.86177  -1.71271 
 H                     3.25212  -0.99052   0.38398 
 C                     1.98733   1.33634  -0.25671 
 O                     1.60676   2.36434  -1.16226 
 H                     1.43338   1.96463  -2.01456 
 H                     3.33086   0.41739  -1.64453 
 O                     1.13792   0.28315  -0.282 
 Cu                   -0.30481   0.14687   0.82063 
 Cl                    0.91341   0.11192   2.6245 
 O                    -0.27651  -2.17239   0.0038 
 O                    -1.06298   3.28957  -0.83476 
 H                     3.85161   2.73346  -1.35095 
 C                    -2.97308   0.2703    1.11672 
 O                    -4.04624  -0.47761   1.58823 
 O                    -1.80737  -0.07032   1.78776 
 H                    -4.3654   -0.10816   2.40696 
 N                    -1.46115   0.45558  -0.67953 
 H                    -1.0361   -0.00086  -1.47297 
 H                    -2.71417  -1.16014  -0.40685 
 H                    -3.18405   1.33448   1.23705 
 H                    -0.50693  -2.89997   0.57538 
 H                    -1.38278   3.95449  -1.43708 
 H                    -0.10696   3.26501  -0.93053 
 H                     0.60637  -2.3521   -0.30951 
 H                    -1.46684   1.46607  -0.84709 
 
 Add virtual bond connecting atoms O36        and H55        Dist= 3.68D+00.
 Add virtual bond connecting atoms H57        and O43        Dist= 3.53D+00.
 Add virtual bond connecting atoms O42        and Cu40       Dist= 4.65D+00.
 The following ModRedundant input section has been read:
 
 NAtoms=     57 NQM=       57 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          12          12          12          12          12          12           1           1
 AtmWgt=  12.0000000  12.0000000  12.0000000  12.0000000  12.0000000  12.0000000  12.0000000  12.0000000   1.0078250   1.0078250
 NucSpn=           0           0           0           0           0           0           0           0           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.7928460   2.7928460
 AtZNuc=   6.0000000   6.0000000   6.0000000   6.0000000   6.0000000   6.0000000   6.0000000   6.0000000   1.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=           1           1           1           1           1           1          12          12          12           1
 AtmWgt=   1.0078250   1.0078250   1.0078250   1.0078250   1.0078250   1.0078250  12.0000000  12.0000000  12.0000000   1.0078250
 NucSpn=           1           1           1           1           1           1           0           0           0           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   2.7928460   2.7928460   2.7928460   2.7928460   0.0000000   0.0000000   0.0000000   2.7928460
 AtZNuc=   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000   6.0000000   6.0000000   6.0000000   1.0000000

  Atom        21          22          23          24          25          26          27          28          29          30
 IAtWgt=           1           1           1           1          12          12          14          12          12           1
 AtmWgt=   1.0078250   1.0078250   1.0078250   1.0078250  12.0000000  12.0000000  14.0030740  12.0000000  12.0000000   1.0078250
 NucSpn=           1           1           1           1           0           0           2           0           0           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   2.7928460   2.7928460   0.0000000   0.0000000   0.4037610   0.0000000   0.0000000   2.7928460
 AtZNuc=   1.0000000   1.0000000   1.0000000   1.0000000   6.0000000   6.0000000   7.0000000   6.0000000   6.0000000   1.0000000

  Atom        31          32          33          34          35          36          37          38          39          40
 IAtWgt=           1          12           1           1          12          16           1           1          16          63
 AtmWgt=   1.0078250  12.0000000   1.0078250   1.0078250  12.0000000  15.9949146   1.0078250   1.0078250  15.9949146  62.9295992
 NucSpn=           1           0           1           1           0           0           1           1           0           3
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000 -22.0000000
 NMagM=    2.7928460   0.0000000   2.7928460   2.7928460   0.0000000   0.0000000   2.7928460   2.7928460   0.0000000   2.2233000
 AtZNuc=   1.0000000   6.0000000   1.0000000   1.0000000   6.0000000   8.0000000   1.0000000   1.0000000   8.0000000  29.0000000

  Atom        41          42          43          44          45          46          47          48          49          50
 IAtWgt=          35          16          16           1          12          16          16           1          14           1
 AtmWgt=  34.9688527  15.9949146  15.9949146   1.0078250  12.0000000  15.9949146  15.9949146   1.0078250  14.0030740   1.0078250
 NucSpn=           3           0           0           1           0           0           0           1           2           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=   -8.1650000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000
 NMagM=    0.8218740   0.0000000   0.0000000   2.7928460   0.0000000   0.0000000   0.0000000   2.7928460   0.4037610   2.7928460
 AtZNuc=  17.0000000   8.0000000   8.0000000   1.0000000   6.0000000   8.0000000   8.0000000   1.0000000   7.0000000   1.0000000

  Atom        51          52          53          54          55          56          57
 IAtWgt=           1           1           1           1           1           1           1
 AtmWgt=   1.0078250   1.0078250   1.0078250   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           1           1           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   2.7928460   2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000
 Leave Link  101 at Sun May 16 16:56:55 2021, MaxMem=  4294967296 cpu:         5.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.356          calculate D2E/DX2 analytically  !
 ! R2    R(1,6)                  1.4155         calculate D2E/DX2 analytically  !
 ! R3    R(1,13)                 1.0744         calculate D2E/DX2 analytically  !
 ! R4    R(2,3)                  1.4231         calculate D2E/DX2 analytically  !
 ! R5    R(2,11)                 1.0747         calculate D2E/DX2 analytically  !
 ! R6    R(3,4)                  1.4309         calculate D2E/DX2 analytically  !
 ! R7    R(3,7)                  1.4845         calculate D2E/DX2 analytically  !
 ! R8    R(4,5)                  1.3553         calculate D2E/DX2 analytically  !
 ! R9    R(4,14)                 1.075          calculate D2E/DX2 analytically  !
 ! R10   R(5,6)                  1.4111         calculate D2E/DX2 analytically  !
 ! R11   R(5,15)                 1.0742         calculate D2E/DX2 analytically  !
 ! R12   R(6,12)                 1.0756         calculate D2E/DX2 analytically  !
 ! R13   R(7,8)                  1.5344         calculate D2E/DX2 analytically  !
 ! R14   R(7,9)                  1.0834         calculate D2E/DX2 analytically  !
 ! R15   R(7,10)                 1.0901         calculate D2E/DX2 analytically  !
 ! R16   R(8,45)                 1.5156         calculate D2E/DX2 analytically  !
 ! R17   R(8,49)                 1.4672         calculate D2E/DX2 analytically  !
 ! R18   R(8,51)                 1.083          calculate D2E/DX2 analytically  !
 ! R19   R(16,17)                1.0764         calculate D2E/DX2 analytically  !
 ! R20   R(17,18)                1.3872         calculate D2E/DX2 analytically  !
 ! R21   R(17,19)                1.3835         calculate D2E/DX2 analytically  !
 ! R22   R(18,21)                1.0776         calculate D2E/DX2 analytically  !
 ! R23   R(18,25)                1.3889         calculate D2E/DX2 analytically  !
 ! R24   R(19,22)                1.0763         calculate D2E/DX2 analytically  !
 ! R25   R(19,26)                1.387          calculate D2E/DX2 analytically  !
 ! R26   R(20,28)                1.0861         calculate D2E/DX2 analytically  !
 ! R27   R(23,27)                1.0151         calculate D2E/DX2 analytically  !
 ! R28   R(24,27)                1.0143         calculate D2E/DX2 analytically  !
 ! R29   R(25,28)                1.5078         calculate D2E/DX2 analytically  !
 ! R30   R(25,29)                1.392          calculate D2E/DX2 analytically  !
 ! R31   R(26,29)                1.3833         calculate D2E/DX2 analytically  !
 ! R32   R(26,30)                1.0764         calculate D2E/DX2 analytically  !
 ! R33   R(27,32)                1.499          calculate D2E/DX2 analytically  !
 ! R34   R(27,44)                1.0154         calculate D2E/DX2 analytically  !
 ! R35   R(28,32)                1.5209         calculate D2E/DX2 analytically  !
 ! R36   R(28,34)                1.083          calculate D2E/DX2 analytically  !
 ! R37   R(29,33)                1.0778         calculate D2E/DX2 analytically  !
 ! R38   R(31,35)                1.0877         calculate D2E/DX2 analytically  !
 ! R39   R(32,35)                1.5335         calculate D2E/DX2 analytically  !
 ! R40   R(32,38)                1.0842         calculate D2E/DX2 analytically  !
 ! R41   R(35,36)                1.4218         calculate D2E/DX2 analytically  !
 ! R42   R(35,39)                1.3533         calculate D2E/DX2 analytically  !
 ! R43   R(36,37)                0.9572         calculate D2E/DX2 analytically  !
 ! R44   R(36,55)                1.9498         calculate D2E/DX2 analytically  !
 ! R45   R(39,40)                1.8209         calculate D2E/DX2 analytically  !
 ! R46   R(40,41)                2.177          calculate D2E/DX2 analytically  !
 ! R47   R(40,42)                2.4591         calculate D2E/DX2 analytically  !
 ! R48   R(40,47)                1.8001         calculate D2E/DX2 analytically  !
 ! R49   R(40,49)                1.9191         calculate D2E/DX2 analytically  !
 ! R50   R(42,53)                0.9535         calculate D2E/DX2 analytically  !
 ! R51   R(42,56)                0.9539         calculate D2E/DX2 analytically  !
 ! R52   R(43,54)                0.9525         calculate D2E/DX2 analytically  !
 ! R53   R(43,55)                0.9611         calculate D2E/DX2 analytically  !
 ! R54   R(43,57)                1.8677         calculate D2E/DX2 analytically  !
 ! R55   R(45,46)                1.3905         calculate D2E/DX2 analytically  !
 ! R56   R(45,47)                1.3875         calculate D2E/DX2 analytically  !
 ! R57   R(45,52)                1.0915         calculate D2E/DX2 analytically  !
 ! R58   R(46,48)                0.9532         calculate D2E/DX2 analytically  !
 ! R59   R(49,50)                1.0092         calculate D2E/DX2 analytically  !
 ! R60   R(49,57)                1.0243         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,6)              119.618          calculate D2E/DX2 analytically  !
 ! A2    A(2,1,13)             120.9852         calculate D2E/DX2 analytically  !
 ! A3    A(6,1,13)             119.3967         calculate D2E/DX2 analytically  !
 ! A4    A(1,2,3)              120.1187         calculate D2E/DX2 analytically  !
 ! A5    A(1,2,11)             120.9977         calculate D2E/DX2 analytically  !
 ! A6    A(3,2,11)             118.8832         calculate D2E/DX2 analytically  !
 ! A7    A(2,3,4)              119.4579         calculate D2E/DX2 analytically  !
 ! A8    A(2,3,7)              120.6143         calculate D2E/DX2 analytically  !
 ! A9    A(4,3,7)              119.9012         calculate D2E/DX2 analytically  !
 ! A10   A(3,4,5)              120.2851         calculate D2E/DX2 analytically  !
 ! A11   A(3,4,14)             119.0677         calculate D2E/DX2 analytically  !
 ! A12   A(5,4,14)             120.6436         calculate D2E/DX2 analytically  !
 ! A13   A(4,5,6)              119.4025         calculate D2E/DX2 analytically  !
 ! A14   A(4,5,15)             120.9932         calculate D2E/DX2 analytically  !
 ! A15   A(6,5,15)             119.6037         calculate D2E/DX2 analytically  !
 ! A16   A(1,6,5)              121.1146         calculate D2E/DX2 analytically  !
 ! A17   A(1,6,12)             119.3713         calculate D2E/DX2 analytically  !
 ! A18   A(5,6,12)             119.5135         calculate D2E/DX2 analytically  !
 ! A19   A(3,7,8)              112.6509         calculate D2E/DX2 analytically  !
 ! A20   A(3,7,9)              110.4183         calculate D2E/DX2 analytically  !
 ! A21   A(3,7,10)             107.4029         calculate D2E/DX2 analytically  !
 ! A22   A(8,7,9)              110.1885         calculate D2E/DX2 analytically  !
 ! A23   A(8,7,10)             108.0318         calculate D2E/DX2 analytically  !
 ! A24   A(9,7,10)             107.9713         calculate D2E/DX2 analytically  !
 ! A25   A(7,8,45)             114.5924         calculate D2E/DX2 analytically  !
 ! A26   A(7,8,49)             112.4054         calculate D2E/DX2 analytically  !
 ! A27   A(7,8,51)             110.9469         calculate D2E/DX2 analytically  !
 ! A28   A(45,8,49)            104.2785         calculate D2E/DX2 analytically  !
 ! A29   A(45,8,51)            107.0855         calculate D2E/DX2 analytically  !
 ! A30   A(49,8,51)            107.0024         calculate D2E/DX2 analytically  !
 ! A31   A(16,17,18)           119.7198         calculate D2E/DX2 analytically  !
 ! A32   A(16,17,19)           120.179          calculate D2E/DX2 analytically  !
 ! A33   A(18,17,19)           120.1008         calculate D2E/DX2 analytically  !
 ! A34   A(17,18,21)           119.553          calculate D2E/DX2 analytically  !
 ! A35   A(17,18,25)           120.7492         calculate D2E/DX2 analytically  !
 ! A36   A(21,18,25)           119.6953         calculate D2E/DX2 analytically  !
 ! A37   A(17,19,22)           120.2195         calculate D2E/DX2 analytically  !
 ! A38   A(17,19,26)           119.6289         calculate D2E/DX2 analytically  !
 ! A39   A(22,19,26)           120.1511         calculate D2E/DX2 analytically  !
 ! A40   A(18,25,28)           120.9442         calculate D2E/DX2 analytically  !
 ! A41   A(18,25,29)           118.6473         calculate D2E/DX2 analytically  !
 ! A42   A(28,25,29)           120.408          calculate D2E/DX2 analytically  !
 ! A43   A(19,26,29)           120.1456         calculate D2E/DX2 analytically  !
 ! A44   A(19,26,30)           120.0782         calculate D2E/DX2 analytically  !
 ! A45   A(29,26,30)           119.7754         calculate D2E/DX2 analytically  !
 ! A46   A(23,27,24)           107.4598         calculate D2E/DX2 analytically  !
 ! A47   A(23,27,32)           111.9477         calculate D2E/DX2 analytically  !
 ! A48   A(23,27,44)           107.2462         calculate D2E/DX2 analytically  !
 ! A49   A(24,27,32)           111.4306         calculate D2E/DX2 analytically  !
 ! A50   A(24,27,44)           108.5905         calculate D2E/DX2 analytically  !
 ! A51   A(32,27,44)           110.0044         calculate D2E/DX2 analytically  !
 ! A52   A(20,28,25)           110.2913         calculate D2E/DX2 analytically  !
 ! A53   A(20,28,32)           109.489          calculate D2E/DX2 analytically  !
 ! A54   A(20,28,34)           106.682          calculate D2E/DX2 analytically  !
 ! A55   A(25,28,32)           113.3603         calculate D2E/DX2 analytically  !
 ! A56   A(25,28,34)           110.4337         calculate D2E/DX2 analytically  !
 ! A57   A(32,28,34)           106.3034         calculate D2E/DX2 analytically  !
 ! A58   A(25,29,26)           120.7275         calculate D2E/DX2 analytically  !
 ! A59   A(25,29,33)           119.7614         calculate D2E/DX2 analytically  !
 ! A60   A(26,29,33)           119.5084         calculate D2E/DX2 analytically  !
 ! A61   A(27,32,28)           110.4543         calculate D2E/DX2 analytically  !
 ! A62   A(27,32,35)           107.5654         calculate D2E/DX2 analytically  !
 ! A63   A(27,32,38)           105.6657         calculate D2E/DX2 analytically  !
 ! A64   A(28,32,35)           113.7792         calculate D2E/DX2 analytically  !
 ! A65   A(28,32,38)           110.6298         calculate D2E/DX2 analytically  !
 ! A66   A(35,32,38)           108.3768         calculate D2E/DX2 analytically  !
 ! A67   A(31,35,32)           109.5481         calculate D2E/DX2 analytically  !
 ! A68   A(31,35,36)           104.4507         calculate D2E/DX2 analytically  !
 ! A69   A(31,35,39)           113.4288         calculate D2E/DX2 analytically  !
 ! A70   A(32,35,36)           108.568          calculate D2E/DX2 analytically  !
 ! A71   A(32,35,39)           108.21           calculate D2E/DX2 analytically  !
 ! A72   A(36,35,39)           112.5057         calculate D2E/DX2 analytically  !
 ! A73   A(35,36,37)           108.2799         calculate D2E/DX2 analytically  !
 ! A74   A(35,36,55)           119.5734         calculate D2E/DX2 analytically  !
 ! A75   A(37,36,55)            98.0197         calculate D2E/DX2 analytically  !
 ! A76   A(35,39,40)           122.9721         calculate D2E/DX2 analytically  !
 ! A77   A(39,40,41)            93.4157         calculate D2E/DX2 analytically  !
 ! A78   A(39,40,42)            81.9713         calculate D2E/DX2 analytically  !
 ! A79   A(39,40,49)            89.5425         calculate D2E/DX2 analytically  !
 ! A80   A(41,40,42)           104.6939         calculate D2E/DX2 analytically  !
 ! A81   A(41,40,47)            91.1447         calculate D2E/DX2 analytically  !
 ! A82   A(42,40,47)            94.2595         calculate D2E/DX2 analytically  !
 ! A83   A(42,40,49)            84.2028         calculate D2E/DX2 analytically  !
 ! A84   A(47,40,49)            86.3559         calculate D2E/DX2 analytically  !
 ! A85   A(40,42,53)           121.1835         calculate D2E/DX2 analytically  !
 ! A86   A(40,42,56)           107.3039         calculate D2E/DX2 analytically  !
 ! A87   A(53,42,56)           106.0685         calculate D2E/DX2 analytically  !
 ! A88   A(54,43,55)           106.7863         calculate D2E/DX2 analytically  !
 ! A89   A(54,43,57)           127.2146         calculate D2E/DX2 analytically  !
 ! A90   A(55,43,57)           100.9225         calculate D2E/DX2 analytically  !
 ! A91   A(8,45,46)            107.3434         calculate D2E/DX2 analytically  !
 ! A92   A(8,45,47)            107.7897         calculate D2E/DX2 analytically  !
 ! A93   A(8,45,52)            110.8811         calculate D2E/DX2 analytically  !
 ! A94   A(46,45,47)           110.6329         calculate D2E/DX2 analytically  !
 ! A95   A(46,45,52)           109.7455         calculate D2E/DX2 analytically  !
 ! A96   A(47,45,52)           110.3898         calculate D2E/DX2 analytically  !
 ! A97   A(45,46,48)           109.9494         calculate D2E/DX2 analytically  !
 ! A98   A(40,47,45)           114.3195         calculate D2E/DX2 analytically  !
 ! A99   A(8,49,40)            107.8755         calculate D2E/DX2 analytically  !
 ! A100  A(8,49,50)            113.1753         calculate D2E/DX2 analytically  !
 ! A101  A(8,49,57)            113.15           calculate D2E/DX2 analytically  !
 ! A102  A(40,49,50)           106.7409         calculate D2E/DX2 analytically  !
 ! A103  A(40,49,57)           106.8533         calculate D2E/DX2 analytically  !
 ! A104  A(50,49,57)           108.6569         calculate D2E/DX2 analytically  !
 ! A105  A(36,55,43)           153.8834         calculate D2E/DX2 analytically  !
 ! A106  A(43,57,49)           163.9187         calculate D2E/DX2 analytically  !
 ! A107  L(39,40,47,41,-1)     184.5604         calculate D2E/DX2 analytically  !
 ! A108  L(41,40,49,39,-1)     182.9582         calculate D2E/DX2 analytically  !
 ! A109  L(39,40,47,41,-2)     182.7058         calculate D2E/DX2 analytically  !
 ! A110  L(41,40,49,39,-2)     188.5811         calculate D2E/DX2 analytically  !
 ! D1    D(6,1,2,3)             -0.1735         calculate D2E/DX2 analytically  !
 ! D2    D(6,1,2,11)          -179.9594         calculate D2E/DX2 analytically  !
 ! D3    D(13,1,2,3)           179.7751         calculate D2E/DX2 analytically  !
 ! D4    D(13,1,2,11)           -0.0108         calculate D2E/DX2 analytically  !
 ! D5    D(2,1,6,5)             -0.3046         calculate D2E/DX2 analytically  !
 ! D6    D(2,1,6,12)           179.9853         calculate D2E/DX2 analytically  !
 ! D7    D(13,1,6,5)           179.7461         calculate D2E/DX2 analytically  !
 ! D8    D(13,1,6,12)            0.0359         calculate D2E/DX2 analytically  !
 ! D9    D(1,2,3,4)              0.5742         calculate D2E/DX2 analytically  !
 ! D10   D(1,2,3,7)            178.6947         calculate D2E/DX2 analytically  !
 ! D11   D(11,2,3,4)          -179.6354         calculate D2E/DX2 analytically  !
 ! D12   D(11,2,3,7)            -1.5149         calculate D2E/DX2 analytically  !
 ! D13   D(2,3,4,5)             -0.5064         calculate D2E/DX2 analytically  !
 ! D14   D(2,3,4,14)           178.8037         calculate D2E/DX2 analytically  !
 ! D15   D(7,3,4,5)           -178.6405         calculate D2E/DX2 analytically  !
 ! D16   D(7,3,4,14)             0.6696         calculate D2E/DX2 analytically  !
 ! D17   D(2,3,7,8)            117.8549         calculate D2E/DX2 analytically  !
 ! D18   D(2,3,7,9)             -5.8123         calculate D2E/DX2 analytically  !
 ! D19   D(2,3,7,10)          -123.3092         calculate D2E/DX2 analytically  !
 ! D20   D(4,3,7,8)            -64.0329         calculate D2E/DX2 analytically  !
 ! D21   D(4,3,7,9)            172.2998         calculate D2E/DX2 analytically  !
 ! D22   D(4,3,7,10)            54.803          calculate D2E/DX2 analytically  !
 ! D23   D(3,4,5,6)              0.0386         calculate D2E/DX2 analytically  !
 ! D24   D(3,4,5,15)           179.7687         calculate D2E/DX2 analytically  !
 ! D25   D(14,4,5,6)          -179.2605         calculate D2E/DX2 analytically  !
 ! D26   D(14,4,5,15)            0.4696         calculate D2E/DX2 analytically  !
 ! D27   D(4,5,6,1)              0.3722         calculate D2E/DX2 analytically  !
 ! D28   D(4,5,6,12)          -179.9181         calculate D2E/DX2 analytically  !
 ! D29   D(15,5,6,1)          -179.3617         calculate D2E/DX2 analytically  !
 ! D30   D(15,5,6,12)            0.348          calculate D2E/DX2 analytically  !
 ! D31   D(3,7,8,45)           -65.6135         calculate D2E/DX2 analytically  !
 ! D32   D(3,7,8,49)           175.5653         calculate D2E/DX2 analytically  !
 ! D33   D(3,7,8,51)            55.7972         calculate D2E/DX2 analytically  !
 ! D34   D(9,7,8,45)            58.1812         calculate D2E/DX2 analytically  !
 ! D35   D(9,7,8,49)           -60.64           calculate D2E/DX2 analytically  !
 ! D36   D(9,7,8,51)           179.5919         calculate D2E/DX2 analytically  !
 ! D37   D(10,7,8,45)          175.9183         calculate D2E/DX2 analytically  !
 ! D38   D(10,7,8,49)           57.0972         calculate D2E/DX2 analytically  !
 ! D39   D(10,7,8,51)          -62.671          calculate D2E/DX2 analytically  !
 ! D40   D(7,8,45,46)           70.8608         calculate D2E/DX2 analytically  !
 ! D41   D(7,8,45,47)         -169.9361         calculate D2E/DX2 analytically  !
 ! D42   D(7,8,45,52)          -49.0036         calculate D2E/DX2 analytically  !
 ! D43   D(49,8,45,46)        -165.8393         calculate D2E/DX2 analytically  !
 ! D44   D(49,8,45,47)         -46.6363         calculate D2E/DX2 analytically  !
 ! D45   D(49,8,45,52)          74.2962         calculate D2E/DX2 analytically  !
 ! D46   D(51,8,45,46)         -52.6428         calculate D2E/DX2 analytically  !
 ! D47   D(51,8,45,47)          66.5603         calculate D2E/DX2 analytically  !
 ! D48   D(51,8,45,52)        -172.5072         calculate D2E/DX2 analytically  !
 ! D49   D(7,8,49,40)          163.5997         calculate D2E/DX2 analytically  !
 ! D50   D(7,8,49,50)          -78.5419         calculate D2E/DX2 analytically  !
 ! D51   D(7,8,49,57)           45.6171         calculate D2E/DX2 analytically  !
 ! D52   D(45,8,49,40)          38.8903         calculate D2E/DX2 analytically  !
 ! D53   D(45,8,49,50)         156.7488         calculate D2E/DX2 analytically  !
 ! D54   D(45,8,49,57)         -79.0922         calculate D2E/DX2 analytically  !
 ! D55   D(51,8,49,40)         -74.3656         calculate D2E/DX2 analytically  !
 ! D56   D(51,8,49,50)          43.4929         calculate D2E/DX2 analytically  !
 ! D57   D(51,8,49,57)         167.6518         calculate D2E/DX2 analytically  !
 ! D58   D(16,17,18,21)         -0.4309         calculate D2E/DX2 analytically  !
 ! D59   D(16,17,18,25)       -179.8531         calculate D2E/DX2 analytically  !
 ! D60   D(19,17,18,21)        179.3676         calculate D2E/DX2 analytically  !
 ! D61   D(19,17,18,25)         -0.0546         calculate D2E/DX2 analytically  !
 ! D62   D(16,17,19,22)         -0.0701         calculate D2E/DX2 analytically  !
 ! D63   D(16,17,19,26)        179.6494         calculate D2E/DX2 analytically  !
 ! D64   D(18,17,19,22)       -179.8676         calculate D2E/DX2 analytically  !
 ! D65   D(18,17,19,26)         -0.1482         calculate D2E/DX2 analytically  !
 ! D66   D(17,18,25,28)       -179.5115         calculate D2E/DX2 analytically  !
 ! D67   D(17,18,25,29)          0.2417         calculate D2E/DX2 analytically  !
 ! D68   D(21,18,25,28)          1.0671         calculate D2E/DX2 analytically  !
 ! D69   D(21,18,25,29)       -179.1797         calculate D2E/DX2 analytically  !
 ! D70   D(17,19,26,29)          0.1598         calculate D2E/DX2 analytically  !
 ! D71   D(17,19,26,30)       -179.5285         calculate D2E/DX2 analytically  !
 ! D72   D(22,19,26,29)        179.8794         calculate D2E/DX2 analytically  !
 ! D73   D(22,19,26,30)          0.1911         calculate D2E/DX2 analytically  !
 ! D74   D(18,25,28,20)        -14.499          calculate D2E/DX2 analytically  !
 ! D75   D(18,25,28,32)        108.6731         calculate D2E/DX2 analytically  !
 ! D76   D(18,25,28,34)       -132.1675         calculate D2E/DX2 analytically  !
 ! D77   D(29,25,28,20)        165.7522         calculate D2E/DX2 analytically  !
 ! D78   D(29,25,28,32)        -71.0757         calculate D2E/DX2 analytically  !
 ! D79   D(29,25,28,34)         48.0836         calculate D2E/DX2 analytically  !
 ! D80   D(18,25,29,26)         -0.23           calculate D2E/DX2 analytically  !
 ! D81   D(18,25,29,33)        179.1677         calculate D2E/DX2 analytically  !
 ! D82   D(28,25,29,26)        179.5246         calculate D2E/DX2 analytically  !
 ! D83   D(28,25,29,33)         -1.0778         calculate D2E/DX2 analytically  !
 ! D84   D(19,26,29,25)          0.0312         calculate D2E/DX2 analytically  !
 ! D85   D(19,26,29,33)       -179.368          calculate D2E/DX2 analytically  !
 ! D86   D(30,26,29,25)        179.7204         calculate D2E/DX2 analytically  !
 ! D87   D(30,26,29,33)          0.3212         calculate D2E/DX2 analytically  !
 ! D88   D(23,27,32,28)        -56.5873         calculate D2E/DX2 analytically  !
 ! D89   D(23,27,32,35)         68.1253         calculate D2E/DX2 analytically  !
 ! D90   D(23,27,32,38)       -176.2664         calculate D2E/DX2 analytically  !
 ! D91   D(24,27,32,28)         63.7889         calculate D2E/DX2 analytically  !
 ! D92   D(24,27,32,35)       -171.4985         calculate D2E/DX2 analytically  !
 ! D93   D(24,27,32,38)        -55.8902         calculate D2E/DX2 analytically  !
 ! D94   D(44,27,32,28)       -175.7224         calculate D2E/DX2 analytically  !
 ! D95   D(44,27,32,35)        -51.0098         calculate D2E/DX2 analytically  !
 ! D96   D(44,27,32,38)         64.5985         calculate D2E/DX2 analytically  !
 ! D97   D(20,28,32,27)         63.0585         calculate D2E/DX2 analytically  !
 ! D98   D(20,28,32,35)        -58.0275         calculate D2E/DX2 analytically  !
 ! D99   D(20,28,32,38)        179.6967         calculate D2E/DX2 analytically  !
 ! D100  D(25,28,32,27)        -60.5539         calculate D2E/DX2 analytically  !
 ! D101  D(25,28,32,35)        178.3601         calculate D2E/DX2 analytically  !
 ! D102  D(25,28,32,38)         56.0842         calculate D2E/DX2 analytically  !
 ! D103  D(34,28,32,27)        177.9421         calculate D2E/DX2 analytically  !
 ! D104  D(34,28,32,35)         56.856          calculate D2E/DX2 analytically  !
 ! D105  D(34,28,32,38)        -65.4198         calculate D2E/DX2 analytically  !
 ! D106  D(27,32,35,31)        -61.7462         calculate D2E/DX2 analytically  !
 ! D107  D(27,32,35,36)         51.7459         calculate D2E/DX2 analytically  !
 ! D108  D(27,32,35,39)        174.13           calculate D2E/DX2 analytically  !
 ! D109  D(28,32,35,31)         60.9399         calculate D2E/DX2 analytically  !
 ! D110  D(28,32,35,36)        174.432          calculate D2E/DX2 analytically  !
 ! D111  D(28,32,35,39)        -63.1839         calculate D2E/DX2 analytically  !
 ! D112  D(38,32,35,31)       -175.5504         calculate D2E/DX2 analytically  !
 ! D113  D(38,32,35,36)        -62.0583         calculate D2E/DX2 analytically  !
 ! D114  D(38,32,35,39)         60.3259         calculate D2E/DX2 analytically  !
 ! D115  D(31,35,36,37)       -172.4627         calculate D2E/DX2 analytically  !
 ! D116  D(31,35,36,55)        -61.5842         calculate D2E/DX2 analytically  !
 ! D117  D(32,35,36,37)         70.725          calculate D2E/DX2 analytically  !
 ! D118  D(32,35,36,55)       -178.3965         calculate D2E/DX2 analytically  !
 ! D119  D(39,35,36,37)        -49.0119         calculate D2E/DX2 analytically  !
 ! D120  D(39,35,36,55)         61.8666         calculate D2E/DX2 analytically  !
 ! D121  D(31,35,39,40)         26.8577         calculate D2E/DX2 analytically  !
 ! D122  D(32,35,39,40)        148.6234         calculate D2E/DX2 analytically  !
 ! D123  D(36,35,39,40)        -91.4323         calculate D2E/DX2 analytically  !
 ! D124  D(35,36,55,43)        -54.5788         calculate D2E/DX2 analytically  !
 ! D125  D(37,36,55,43)         61.7905         calculate D2E/DX2 analytically  !
 ! D126  D(35,39,40,41)        -62.5027         calculate D2E/DX2 analytically  !
 ! D127  D(35,39,40,42)       -166.8739         calculate D2E/DX2 analytically  !
 ! D128  D(35,39,40,49)        108.9162         calculate D2E/DX2 analytically  !
 ! D129  D(35,39,47,45)         99.4818         calculate D2E/DX2 analytically  !
 ! D130  D(39,40,42,53)        143.8309         calculate D2E/DX2 analytically  !
 ! D131  D(39,40,42,56)         21.9995         calculate D2E/DX2 analytically  !
 ! D132  D(41,40,42,53)         52.3861         calculate D2E/DX2 analytically  !
 ! D133  D(41,40,42,56)        -69.4453         calculate D2E/DX2 analytically  !
 ! D134  D(47,40,42,53)        -39.9202         calculate D2E/DX2 analytically  !
 ! D135  D(47,40,42,56)       -161.7516         calculate D2E/DX2 analytically  !
 ! D136  D(49,40,42,53)       -125.8129         calculate D2E/DX2 analytically  !
 ! D137  D(49,40,42,56)        112.3557         calculate D2E/DX2 analytically  !
 ! D138  D(41,40,47,45)        162.0214         calculate D2E/DX2 analytically  !
 ! D139  D(42,40,47,45)        -93.1518         calculate D2E/DX2 analytically  !
 ! D140  D(49,40,47,45)         -9.2502         calculate D2E/DX2 analytically  !
 ! D141  D(39,40,49,8)         158.0396         calculate D2E/DX2 analytically  !
 ! D142  D(39,40,49,50)         36.1138         calculate D2E/DX2 analytically  !
 ! D143  D(39,40,49,57)        -80.001          calculate D2E/DX2 analytically  !
 ! D144  D(42,40,49,8)          76.0631         calculate D2E/DX2 analytically  !
 ! D145  D(42,40,49,50)        -45.8626         calculate D2E/DX2 analytically  !
 ! D146  D(42,40,49,57)       -161.9774         calculate D2E/DX2 analytically  !
 ! D147  D(47,40,49,8)         -18.5986         calculate D2E/DX2 analytically  !
 ! D148  D(47,40,49,50)       -140.5244         calculate D2E/DX2 analytically  !
 ! D149  D(47,40,49,57)        103.3609         calculate D2E/DX2 analytically  !
 ! D150  D(54,43,55,36)       -132.2035         calculate D2E/DX2 analytically  !
 ! D151  D(57,43,55,36)          2.3511         calculate D2E/DX2 analytically  !
 ! D152  D(54,43,57,49)        164.7974         calculate D2E/DX2 analytically  !
 ! D153  D(55,43,57,49)         43.7404         calculate D2E/DX2 analytically  !
 ! D154  D(8,45,46,48)        -163.0635         calculate D2E/DX2 analytically  !
 ! D155  D(47,45,46,48)         79.575          calculate D2E/DX2 analytically  !
 ! D156  D(52,45,46,48)        -42.4775         calculate D2E/DX2 analytically  !
 ! D157  D(8,45,47,40)          33.9603         calculate D2E/DX2 analytically  !
 ! D158  D(46,45,47,40)        151.0471         calculate D2E/DX2 analytically  !
 ! D159  D(52,45,47,40)        -87.2791         calculate D2E/DX2 analytically  !
 ! D160  D(8,49,57,43)         132.8025         calculate D2E/DX2 analytically  !
 ! D161  D(40,49,57,43)         14.2258         calculate D2E/DX2 analytically  !
 ! D162  D(50,49,57,43)       -100.6054         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    342 maximum allowed number of steps=    342.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sun May 16 16:56:55 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
 Stoichiometry    C18H29ClCuN2O6(2+,2)
 Framework group  C1[X(C18H29ClCuN2O6)]
 Deg. of freedom   165
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -7.518212    0.055750   -0.374007
      2          6           0       -6.307360    0.627440   -0.588027
      3          6           0       -5.206419   -0.168922   -1.010918
      4          6           0       -5.392063   -1.572285   -1.219403
      5          6           0       -6.603810   -2.140557   -1.006013
      6          6           0       -7.680641   -1.335631   -0.577243
      7          6           0       -3.883441    0.450014   -1.276226
      8          6           0       -2.785190   -0.081211   -0.345541
      9          1           0       -3.948699    1.528753   -1.199932
     10          1           0       -3.606781    0.201418   -2.300951
     11          1           0       -6.159022    1.681495   -0.439955
     12          1           0       -8.642794   -1.785020   -0.406068
     13          1           0       -8.357901    0.643128   -0.051151
     14          1           0       -4.561019   -2.164519   -1.557548
     15          1           0       -6.756833   -3.192180   -1.162501
     16          1           0        8.589908   -0.492289    0.769239
     17          6           0        7.713130   -0.789426    0.220083
     18          6           0        6.466672   -0.320671    0.608566
     19          6           0        7.827438   -1.638542   -0.866160
     20          1           0        4.014546    0.261764    1.321229
     21          1           0        6.386710    0.332109    1.462152
     22          1           0        8.793359   -2.005080   -1.167937
     23          1           0        4.444987    2.465579    0.148642
     24          1           0        5.183138    1.784582   -1.143034
     25          6           0        5.320977   -0.692790   -0.082750
     26          6           0        6.689328   -2.019905   -1.561138
     27          7           0        4.279612    2.032166   -0.754243
     28          6           0        3.965180   -0.177233    0.328990
     29          6           0        5.447645   -1.550718   -1.171645
     30          1           0        6.769073   -2.686309   -2.402721
     31          1           0        2.034474    1.830787    0.710974
     32          6           0        3.383597    0.835351   -0.645511
     33          1           0        4.568976   -1.861769   -1.712711
     34          1           0        3.252119   -0.990519    0.383980
     35          6           0        1.987328    1.336341   -0.256707
     36          8           0        1.606755    2.364339   -1.162256
     37          1           0        1.433376    1.964633   -2.014563
     38          1           0        3.330859    0.417386   -1.644531
     39          8           0        1.137923    0.283154   -0.281998
     40         29           0       -0.304812    0.146873    0.820630
     41         17           0        0.913413    0.111915    2.624496
     42          8           0       -0.276514   -2.172388    0.003802
     43          8           0       -1.062979    3.289567   -0.834760
     44          1           0        3.851611    2.733457   -1.350947
     45          6           0       -2.973076    0.270296    1.116719
     46          8           0       -4.046242   -0.477614    1.588230
     47          8           0       -1.807373   -0.070322    1.787763
     48          1           0       -4.365398   -0.108161    2.406958
     49          7           0       -1.461146    0.455582   -0.679527
     50          1           0       -1.036103   -0.000863   -1.472967
     51          1           0       -2.714166   -1.160137   -0.406847
     52          1           0       -3.184054    1.334475    1.237049
     53          1           0       -0.506931   -2.899973    0.575383
     54          1           0       -1.382778    3.954493   -1.437083
     55          1           0       -0.106958    3.265009   -0.930529
     56          1           0        0.606373   -2.352104   -0.309507
     57          1           0       -1.466841    1.466067   -0.847092
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.3578528      0.0559565      0.0549955
 Leave Link  202 at Sun May 16 16:56:55 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   897 symmetry adapted cartesian basis functions of A   symmetry.
 There are   863 symmetry adapted basis functions of A   symmetry.
   863 basis functions,  1344 primitive gaussians,   897 cartesian basis functions
   122 alpha electrons      121 beta electrons
       nuclear repulsion energy      3585.5843101274 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   57 NActive=   57 NUniq=   57 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   57.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      57
 GePol: Total number of spheres                      =      57
 GePol: Number of exposed spheres                    =      57 (100.00%)
 GePol: Number of points                             =    4049
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.68D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     307
 GePol: Fraction of low-weight points (<1% of avg)   =       7.58%
 GePol: Cavity surface area                          =    525.304 Ang**2
 GePol: Cavity volume                                =    580.335 Ang**3
 Leave Link  301 at Sun May 16 16:56:55 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   863 RedAO= T EigKep=  1.02D-06  NBF=   863
 NBsUse=   861 1.00D-06 EigRej=  5.60D-07 NBFU=   861
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   827   827   827   830   830 MxSgAt=    57 MxSgA2=    57.
 Leave Link  302 at Sun May 16 16:56:57 2021, MaxMem=  4294967296 cpu:        32.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sun May 16 16:56:57 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3365.36804669497    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Sun May 16 16:57:05 2021, MaxMem=  4294967296 cpu:       126.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     2453424 IEndB=     2453424 NGot=  4294967296 MDV=  4293336019
 LenX=  4293336019 LenY=  4292530513
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 720000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    49183203.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.33D-15 for   4044.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.39D-15 for   2642    749.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.99D-15 for   4044.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.56D-09 for   3531   2657.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.44D-15 for    316.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.41D-15 for   2906   1986.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for   1246.
 Iteration    2 A^-1*A deviation from orthogonality  is 1.06D-15 for   4038   2493.
 E= -3359.93193851075    
 DIIS: error= 1.05D-01 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3359.93193851075     IErMin= 1 ErrMin= 1.05D-01
 ErrMax= 1.05D-01  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D+01 BMatP= 3.83D+01
 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     2.231 Goal=   None    Shift=    0.000
 Gap=     0.382 Goal=   None    Shift=    0.000
 GapD=    0.382 DampG=1.000 DampE=0.125 DampFc=0.1250 IDamp=-1.
 Damping current iteration by 1.25D-01
 RMSDP=2.38D-01 MaxDP=5.67D+01              OVMax= 9.75D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.51D-02    CP:  1.27D+00
 E= -3361.15727892831     Delta-E=       -1.225340417564 Rises=F Damp=T
 DIIS: error= 6.23D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3361.15727892831     IErMin= 2 ErrMin= 6.23D-02
 ErrMax= 6.23D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D+01 BMatP= 3.83D+01
 IDIUse=3 WtCom= 3.77D-01 WtEn= 6.23D-01
 Coeff-Com: -0.152D+01 0.252D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.575D+00 0.157D+01
 Gap=     0.016 Goal=   None    Shift=    0.000
 Gap=     0.039 Goal=   None    Shift=    0.000
 RMSDP=2.92D-02 MaxDP=6.60D+00 DE=-1.23D+00 OVMax= 9.45D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.28D-02    CP:  1.49D+00  1.53D+00
 E= -3360.52027264471     Delta-E=        0.637006283597 Rises=F Damp=F
 DIIS: error= 1.14D-01 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -3361.15727892831     IErMin= 2 ErrMin= 6.23D-02
 ErrMax= 1.14D-01  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D+01 BMatP= 1.56D+01
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 EnCoef did   100 forward-backward iterations
 Coeff-En:   0.461D+00 0.161D-01 0.523D+00
 Coeff:      0.461D+00 0.161D-01 0.523D+00
 Gap=     0.074 Goal=   None    Shift=    0.000
 Gap=     0.058 Goal=   None    Shift=    0.000
 RMSDP=4.32D-02 MaxDP=8.99D+00 DE= 6.37D-01 OVMax= 9.43D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  7.35D-03    CP:  1.04D+00  3.06D-01  3.78D-01
 E= -3363.88652983784     Delta-E=       -3.366257193126 Rises=F Damp=F
 DIIS: error= 2.44D-02 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3363.88652983784     IErMin= 4 ErrMin= 2.44D-02
 ErrMax= 2.44D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D+00 BMatP= 1.56D+01
 IDIUse=3 WtCom= 7.56D-01 WtEn= 2.44D-01
 Coeff-Com: -0.644D+00 0.921D+00 0.385D-01 0.685D+00
 Coeff-En:   0.000D+00 0.000D+00 0.264D-01 0.974D+00
 Coeff:     -0.487D+00 0.696D+00 0.356D-01 0.755D+00
 Gap=     0.049 Goal=   None    Shift=    0.000
 Gap=    -0.009 Goal=   None    Shift=    0.000
 RMSDP=3.87D-03 MaxDP=6.49D-01 DE=-3.37D+00 OVMax= 4.26D-01

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.37D-03    CP:  1.04D+00  3.17D-01  4.08D-01  7.65D-01
 E= -3363.92896428017     Delta-E=       -0.042434442326 Rises=F Damp=F
 DIIS: error= 2.79D-02 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3363.92896428017     IErMin= 4 ErrMin= 2.44D-02
 ErrMax= 2.79D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D+00 BMatP= 1.89D+00
 IDIUse=3 WtCom= 7.21D-01 WtEn= 2.79D-01
 Coeff-Com: -0.133D+00 0.197D+00-0.226D-01 0.486D+00 0.473D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.454D+00 0.546D+00
 Coeff:     -0.961D-01 0.142D+00-0.163D-01 0.477D+00 0.494D+00
 Gap=     0.148 Goal=   None    Shift=    0.000
 Gap=     0.044 Goal=   None    Shift=    0.000
 RMSDP=4.46D-03 MaxDP=1.04D+00 DE=-4.24D-02 OVMax= 1.43D-01

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.52D-03    CP:  9.94D-01  2.24D-01  3.72D-01  8.88D-01  8.90D-01
 E= -3364.11209129369     Delta-E=       -0.183127013525 Rises=F Damp=F
 DIIS: error= 2.50D-03 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3364.11209129369     IErMin= 6 ErrMin= 2.50D-03
 ErrMax= 2.50D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-02 BMatP= 1.89D+00
 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.50D-02
 Coeff-Com: -0.766D-02 0.140D-01 0.199D-02 0.158D+00 0.119D+00 0.715D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.747D-02 0.136D-01 0.194D-02 0.154D+00 0.116D+00 0.722D+00
 Gap=     0.171 Goal=   None    Shift=    0.000
 Gap=     0.071 Goal=   None    Shift=    0.000
 RMSDP=2.12D-03 MaxDP=4.28D-01 DE=-1.83D-01 OVMax= 9.87D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.60D-03    CP:  9.83D-01  1.98D-01  3.47D-01  9.06D-01  6.44D-01
                    CP:  1.02D+00
 E= -3364.12477707624     Delta-E=       -0.012685782552 Rises=F Damp=F
 DIIS: error= 1.10D-03 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3364.12477707624     IErMin= 7 ErrMin= 1.10D-03
 ErrMax= 1.10D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.84D-03 BMatP= 2.84D-02
 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.10D-02
 Coeff-Com:  0.716D-02-0.920D-02 0.614D-02 0.264D-02-0.254D-01 0.216D+00
 Coeff-Com:  0.803D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:      0.708D-02-0.910D-02 0.607D-02 0.261D-02-0.252D-01 0.213D+00
 Coeff:      0.805D+00
 Gap=     0.173 Goal=   None    Shift=    0.000
 Gap=     0.099 Goal=   None    Shift=    0.000
 RMSDP=7.76D-04 MaxDP=1.35D-01 DE=-1.27D-02 OVMax= 5.83D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.16D-04    CP:  9.82D-01  1.90D-01  3.45D-01  9.10D-01  6.27D-01
                    CP:  1.17D+00  1.23D+00
 E= -3364.12809201723     Delta-E=       -0.003314940985 Rises=F Damp=F
 DIIS: error= 1.38D-03 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3364.12809201723     IErMin= 7 ErrMin= 1.10D-03
 ErrMax= 1.38D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-03 BMatP= 5.84D-03
 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.10D-02
 Coeff-Com: -0.341D-02 0.370D-02 0.176D-02 0.333D-02 0.104D-01-0.402D-01
 Coeff-Com:  0.361D+00 0.663D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.337D-02 0.366D-02 0.174D-02 0.329D-02 0.102D-01-0.397D-01
 Coeff:      0.357D+00 0.667D+00
 Gap=     0.170 Goal=   None    Shift=    0.000
 Gap=     0.107 Goal=   None    Shift=    0.000
 RMSDP=3.80D-04 MaxDP=4.16D-02 DE=-3.31D-03 OVMax= 3.43D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.58D-04    CP:  9.83D-01  1.97D-01  3.51D-01  9.02D-01  6.20D-01
                    CP:  1.17D+00  1.31D+00  1.06D+00
 E= -3364.12933050429     Delta-E=       -0.001238487066 Rises=F Damp=F
 DIIS: error= 3.95D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3364.12933050429     IErMin= 9 ErrMin= 3.95D-04
 ErrMax= 3.95D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.84D-04 BMatP= 4.62D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.95D-03
 Coeff-Com: -0.533D-02 0.666D-02-0.105D-02 0.964D-02 0.226D-01-0.101D+00
 Coeff-Com: -0.145D+00 0.267D+00 0.946D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.531D-02 0.663D-02-0.105D-02 0.960D-02 0.226D-01-0.100D+00
 Coeff:     -0.144D+00 0.266D+00 0.946D+00
 Gap=     0.171 Goal=   None    Shift=    0.000
 Gap=     0.112 Goal=   None    Shift=    0.000
 RMSDP=3.35D-04 MaxDP=5.12D-02 DE=-1.24D-03 OVMax= 2.68D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.78D-04    CP:  9.86D-01  2.01D-01  3.53D-01  8.90D-01  6.14D-01
                    CP:  1.15D+00  1.39D+00  1.28D+00  1.31D+00
 E= -3364.12982237893     Delta-E=       -0.000491874636 Rises=F Damp=F
 DIIS: error= 2.76D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3364.12982237893     IErMin=10 ErrMin= 2.76D-04
 ErrMax= 2.76D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-04 BMatP= 6.84D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.76D-03
 Coeff-Com:  0.113D-02-0.129D-02-0.225D-03 0.100D-02-0.173D-02-0.284D-01
 Coeff-Com: -0.631D-01 0.340D-02 0.349D+00 0.740D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.113D-02-0.128D-02-0.224D-03 0.997D-03-0.172D-02-0.283D-01
 Coeff:     -0.630D-01 0.339D-02 0.348D+00 0.741D+00
 Gap=     0.172 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=1.45D-04 MaxDP=2.84D-02 DE=-4.92D-04 OVMax= 7.49D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  7.69D-05    CP:  9.85D-01  1.99D-01  3.51D-01  8.93D-01  6.08D-01
                    CP:  1.15D+00  1.43D+00  1.29D+00  1.41D+00  1.14D+00
 E= -3364.12992574590     Delta-E=       -0.000103366970 Rises=F Damp=F
 DIIS: error= 8.97D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3364.12992574590     IErMin=11 ErrMin= 8.97D-05
 ErrMax= 8.97D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-05 BMatP= 3.40D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.805D-03-0.975D-03 0.289D-03-0.608D-03-0.559D-02 0.106D-01
 Coeff-Com:  0.127D-01-0.797D-01-0.106D+00 0.277D+00 0.892D+00
 Coeff:      0.805D-03-0.975D-03 0.289D-03-0.608D-03-0.559D-02 0.106D-01
 Coeff:      0.127D-01-0.797D-01-0.106D+00 0.277D+00 0.892D+00
 Gap=     0.173 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=7.08D-05 MaxDP=1.14D-02 DE=-1.03D-04 OVMax= 4.78D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.19D-05    CP:  9.84D-01  1.99D-01  3.51D-01  8.93D-01  6.01D-01
                    CP:  1.15D+00  1.43D+00  1.30D+00  1.52D+00  1.30D+00
                    CP:  1.28D+00
 E= -3364.12995925300     Delta-E=       -0.000033507102 Rises=F Damp=F
 DIIS: error= 6.80D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3364.12995925300     IErMin=12 ErrMin= 6.80D-05
 ErrMax= 6.80D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-05 BMatP= 4.21D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.546D-03 0.675D-03-0.490D-05 0.352D-03 0.108D-02 0.919D-02
 Coeff-Com:  0.133D-01-0.344D-01-0.102D+00-0.559D-01 0.280D+00 0.888D+00
 Coeff:     -0.546D-03 0.675D-03-0.490D-05 0.352D-03 0.108D-02 0.919D-02
 Coeff:      0.133D-01-0.344D-01-0.102D+00-0.559D-01 0.280D+00 0.888D+00
 Gap=     0.172 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=3.89D-05 MaxDP=7.88D-03 DE=-3.35D-05 OVMax= 1.96D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.92D-05    CP:  9.85D-01  1.99D-01  3.51D-01  8.92D-01  6.02D-01
                    CP:  1.15D+00  1.44D+00  1.31D+00  1.58D+00  1.36D+00
                    CP:  1.36D+00  1.04D+00
 E= -3364.12997141925     Delta-E=       -0.000012166252 Rises=F Damp=F
 DIIS: error= 4.63D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3364.12997141925     IErMin=13 ErrMin= 4.63D-05
 ErrMax= 4.63D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-06 BMatP= 2.10D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.107D-03-0.104D-03-0.753D-04-0.197D-03 0.671D-03 0.117D-02
 Coeff-Com:  0.311D-02 0.765D-02-0.623D-02-0.752D-01-0.117D+00 0.173D+00
 Coeff-Com:  0.101D+01
 Coeff:      0.107D-03-0.104D-03-0.753D-04-0.197D-03 0.671D-03 0.117D-02
 Coeff:      0.311D-02 0.765D-02-0.623D-02-0.752D-01-0.117D+00 0.173D+00
 Coeff:      0.101D+01
 Gap=     0.172 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=1.86D-05 MaxDP=3.74D-03 DE=-1.22D-05 OVMax= 1.26D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  9.07D-06    CP:  9.84D-01  1.99D-01  3.51D-01  8.92D-01  6.01D-01
                    CP:  1.15D+00  1.44D+00  1.31D+00  1.59D+00  1.38D+00
                    CP:  1.45D+00  1.20D+00  1.19D+00
 E= -3364.12997707794     Delta-E=       -0.000005658686 Rises=F Damp=F
 DIIS: error= 3.58D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3364.12997707794     IErMin=14 ErrMin= 3.58D-05
 ErrMax= 3.58D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-06 BMatP= 4.30D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.193D-03-0.222D-03-0.733D-05-0.952D-04-0.416D-03-0.229D-02
 Coeff-Com: -0.198D-02 0.125D-01 0.279D-01-0.119D-01-0.104D+00-0.194D+00
 Coeff-Com:  0.144D+00 0.113D+01
 Coeff:      0.193D-03-0.222D-03-0.733D-05-0.952D-04-0.416D-03-0.229D-02
 Coeff:     -0.198D-02 0.125D-01 0.279D-01-0.119D-01-0.104D+00-0.194D+00
 Coeff:      0.144D+00 0.113D+01
 Gap=     0.172 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=1.58D-05 MaxDP=3.11D-03 DE=-5.66D-06 OVMax= 1.18D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.65D-06    CP:  9.84D-01  1.99D-01  3.51D-01  8.92D-01  6.00D-01
                    CP:  1.15D+00  1.44D+00  1.31D+00  1.59D+00  1.37D+00
                    CP:  1.49D+00  1.30D+00  1.33D+00  1.82D+00
 E= -3364.12998113091     Delta-E=       -0.000004052966 Rises=F Damp=F
 DIIS: error= 2.83D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3364.12998113091     IErMin=15 ErrMin= 2.83D-05
 ErrMax= 2.83D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-06 BMatP= 2.09D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.520D-04 0.423D-04 0.451D-04 0.191D-03-0.273D-03-0.171D-02
 Coeff-Com: -0.286D-02 0.538D-03 0.151D-01 0.362D-01 0.156D-01-0.137D+00
 Coeff-Com: -0.487D+00 0.347D+00 0.121D+01
 Coeff:     -0.520D-04 0.423D-04 0.451D-04 0.191D-03-0.273D-03-0.171D-02
 Coeff:     -0.286D-02 0.538D-03 0.151D-01 0.362D-01 0.156D-01-0.137D+00
 Coeff:     -0.487D+00 0.347D+00 0.121D+01
 Gap=     0.172 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=1.12D-05 MaxDP=2.16D-03 DE=-4.05D-06 OVMax= 1.22D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.29D-06    CP:  9.84D-01  1.99D-01  3.51D-01  8.92D-01  5.99D-01
                    CP:  1.15D+00  1.44D+00  1.31D+00  1.59D+00  1.38D+00
                    CP:  1.51D+00  1.38D+00  1.54D+00  2.58D+00  1.87D+00
 E= -3364.12998464256     Delta-E=       -0.000003511655 Rises=F Damp=F
 DIIS: error= 2.11D-05 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3364.12998464256     IErMin=16 ErrMin= 2.11D-05
 ErrMax= 2.11D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.28D-07 BMatP= 1.07D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.566D-04 0.580D-04 0.121D-04 0.505D-04 0.148D-03 0.693D-03
 Coeff-Com:  0.247D-04-0.514D-02-0.761D-02 0.228D-01 0.363D-01 0.184D-01
 Coeff-Com: -0.150D+00-0.340D+00 0.157D+00 0.127D+01
 Coeff:     -0.566D-04 0.580D-04 0.121D-04 0.505D-04 0.148D-03 0.693D-03
 Coeff:      0.247D-04-0.514D-02-0.761D-02 0.228D-01 0.363D-01 0.184D-01
 Coeff:     -0.150D+00-0.340D+00 0.157D+00 0.127D+01
 Gap=     0.172 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=9.81D-06 MaxDP=1.63D-03 DE=-3.51D-06 OVMax= 9.78D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.26D-06    CP:  9.84D-01  1.99D-01  3.51D-01  8.92D-01  5.99D-01
                    CP:  1.15D+00  1.44D+00  1.31D+00  1.60D+00  1.39D+00
                    CP:  1.53D+00  1.41D+00  1.66D+00  3.00D+00  2.67D+00
                    CP:  1.78D+00
 E= -3364.12998720858     Delta-E=       -0.000002566023 Rises=F Damp=F
 DIIS: error= 1.78D-05 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3364.12998720858     IErMin=17 ErrMin= 1.78D-05
 ErrMax= 1.78D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-07 BMatP= 7.28D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.112D-04 0.258D-04-0.176D-04-0.124D-03 0.140D-03 0.108D-02
 Coeff-Com:  0.132D-02-0.177D-02-0.107D-01-0.808D-02-0.794D-04 0.676D-01
 Coeff-Com:  0.242D+00-0.287D+00-0.735D+00 0.480D+00 0.125D+01
 Coeff:     -0.112D-04 0.258D-04-0.176D-04-0.124D-03 0.140D-03 0.108D-02
 Coeff:      0.132D-02-0.177D-02-0.107D-01-0.808D-02-0.794D-04 0.676D-01
 Coeff:      0.242D+00-0.287D+00-0.735D+00 0.480D+00 0.125D+01
 Gap=     0.172 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=1.01D-05 MaxDP=1.98D-03 DE=-2.57D-06 OVMax= 9.17D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.38D-06    CP:  9.84D-01  1.99D-01  3.51D-01  8.92D-01  5.99D-01
                    CP:  1.15D+00  1.44D+00  1.31D+00  1.61D+00  1.40D+00
                    CP:  1.55D+00  1.45D+00  1.80D+00  3.00D+00  3.00D+00
                    CP:  2.68D+00  2.57D+00
 E= -3364.12998943673     Delta-E=       -0.000002228146 Rises=F Damp=F
 DIIS: error= 1.60D-05 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3364.12998943673     IErMin=18 ErrMin= 1.60D-05
 ErrMax= 1.60D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-07 BMatP= 4.85D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.351D-04-0.433D-04-0.495D-05-0.381D-04-0.258D-03-0.688D-03
 Coeff-Com:  0.203D-03 0.563D-02 0.754D-02-0.217D-01-0.286D-01-0.284D-01
 Coeff-Com:  0.900D-01 0.323D+00-0.635D-01-0.116D+01 0.226D-01 0.185D+01
 Coeff:      0.351D-04-0.433D-04-0.495D-05-0.381D-04-0.258D-03-0.688D-03
 Coeff:      0.203D-03 0.563D-02 0.754D-02-0.217D-01-0.286D-01-0.284D-01
 Coeff:      0.900D-01 0.323D+00-0.635D-01-0.116D+01 0.226D-01 0.185D+01
 Gap=     0.172 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=1.31D-05 MaxDP=2.00D-03 DE=-2.23D-06 OVMax= 1.17D-03

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  8.20D-06    CP:  9.84D-01  1.99D-01  3.51D-01  8.92D-01  5.99D-01
                    CP:  1.15D+00  1.44D+00  1.32D+00  1.62D+00  1.42D+00
                    CP:  1.59D+00  1.50D+00  1.96D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.16D+00
 E= -3364.12999179410     Delta-E=       -0.000002357372 Rises=F Damp=F
 DIIS: error= 1.16D-05 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -3364.12999179410     IErMin=19 ErrMin= 1.16D-05
 ErrMax= 1.16D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-07 BMatP= 3.23D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.221D-04-0.304D-04 0.245D-05 0.161D-04-0.127D-03-0.724D-03
 Coeff-Com: -0.321D-03 0.319D-02 0.772D-02-0.549D-02-0.738D-02-0.326D-01
 Coeff-Com: -0.908D-01 0.204D+00 0.358D+00-0.551D+00-0.559D+00 0.384D+00
 Coeff-Com:  0.129D+01
 Coeff:      0.221D-04-0.304D-04 0.245D-05 0.161D-04-0.127D-03-0.724D-03
 Coeff:     -0.321D-03 0.319D-02 0.772D-02-0.549D-02-0.738D-02-0.326D-01
 Coeff:     -0.908D-01 0.204D+00 0.358D+00-0.551D+00-0.559D+00 0.384D+00
 Coeff:      0.129D+01
 Gap=     0.171 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=8.86D-06 MaxDP=1.13D-03 DE=-2.36D-06 OVMax= 8.00D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.97D-06    CP:  9.84D-01  1.99D-01  3.51D-01  8.92D-01  5.99D-01
                    CP:  1.15D+00  1.44D+00  1.32D+00  1.63D+00  1.43D+00
                    CP:  1.61D+00  1.52D+00  2.06D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.81D+00
 E= -3364.12999309261     Delta-E=       -0.000001298513 Rises=F Damp=F
 DIIS: error= 7.11D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3364.12999309261     IErMin=20 ErrMin= 7.11D-06
 ErrMax= 7.11D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-07 BMatP= 2.04D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.952D-05-0.122D-04 0.402D-05-0.215D-05 0.137D-04-0.329D-04
 Coeff-Com: -0.965D-04-0.703D-03 0.479D-03 0.790D-02 0.981D-02-0.946D-02
 Coeff-Com: -0.914D-01-0.373D-01 0.224D+00 0.220D+00-0.234D+00-0.656D+00
 Coeff-Com:  0.580D+00 0.987D+00
 Coeff:      0.952D-05-0.122D-04 0.402D-05-0.215D-05 0.137D-04-0.329D-04
 Coeff:     -0.965D-04-0.703D-03 0.479D-03 0.790D-02 0.981D-02-0.946D-02
 Coeff:     -0.914D-01-0.373D-01 0.224D+00 0.220D+00-0.234D+00-0.656D+00
 Coeff:      0.580D+00 0.987D+00
 Gap=     0.171 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=5.24D-06 MaxDP=9.41D-04 DE=-1.30D-06 OVMax= 5.00D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3364.12999380042     Delta-E=       -0.000000707808 Rises=F Damp=F
 DIIS: error= 6.31D-06 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3364.12999380042     IErMin=20 ErrMin= 6.31D-06
 ErrMax= 6.31D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-07 BMatP= 1.51D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.186D-05 0.299D-05-0.140D-04 0.169D-05 0.107D-03-0.475D-04
 Coeff-Com: -0.730D-03-0.130D-02 0.551D-02 0.862D-03-0.521D-02 0.101D-01
 Coeff-Com: -0.409D-01-0.434D-01 0.150D+00 0.128D+00-0.233D+00-0.257D+00
 Coeff-Com:  0.137D+00 0.115D+01
 Coeff:     -0.186D-05 0.299D-05-0.140D-04 0.169D-05 0.107D-03-0.475D-04
 Coeff:     -0.730D-03-0.130D-02 0.551D-02 0.862D-03-0.521D-02 0.101D-01
 Coeff:     -0.409D-01-0.434D-01 0.150D+00 0.128D+00-0.233D+00-0.257D+00
 Coeff:      0.137D+00 0.115D+01
 Gap=     0.171 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=4.42D-06 MaxDP=4.31D-04 DE=-7.08D-07 OVMax= 4.01D-04

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  4.37D-06    CP:  1.00D+00
 E= -3364.12999431161     Delta-E=       -0.000000511187 Rises=F Damp=F
 DIIS: error= 6.11D-06 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3364.12999431161     IErMin=20 ErrMin= 6.11D-06
 ErrMax= 6.11D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 1.30D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.235D-05-0.170D-04-0.442D-04-0.177D-04 0.369D-04 0.283D-03
 Coeff-Com:  0.295D-03 0.989D-03-0.526D-02-0.921D-02 0.246D-01 0.189D-01
 Coeff-Com: -0.536D-01-0.548D-01 0.952D-01 0.130D+00-0.202D+00-0.289D+00
 Coeff-Com:  0.220D+00 0.112D+01
 Coeff:     -0.235D-05-0.170D-04-0.442D-04-0.177D-04 0.369D-04 0.283D-03
 Coeff:      0.295D-03 0.989D-03-0.526D-02-0.921D-02 0.246D-01 0.189D-01
 Coeff:     -0.536D-01-0.548D-01 0.952D-01 0.130D+00-0.202D+00-0.289D+00
 Coeff:      0.220D+00 0.112D+01
 Gap=     0.171 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=3.11D-06 MaxDP=3.13D-04 DE=-5.11D-07 OVMax= 3.69D-04

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.37D-06    CP:  1.00D+00  1.64D+00
 E= -3364.12999476020     Delta-E=       -0.000000448589 Rises=F Damp=F
 DIIS: error= 6.08D-06 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3364.12999476020     IErMin=20 ErrMin= 6.08D-06
 ErrMax= 6.08D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-07 BMatP= 1.23D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.149D-04-0.442D-04-0.618D-04 0.546D-04 0.399D-03 0.869D-03
 Coeff-Com:  0.592D-03-0.364D-02-0.900D-02 0.237D-02 0.256D-01 0.730D-02
 Coeff-Com: -0.565D-01 0.466D-03 0.700D-01-0.415D-02-0.127D+00-0.128D+00
 Coeff-Com:  0.472D+00 0.749D+00
 Coeff:     -0.149D-04-0.442D-04-0.618D-04 0.546D-04 0.399D-03 0.869D-03
 Coeff:      0.592D-03-0.364D-02-0.900D-02 0.237D-02 0.256D-01 0.730D-02
 Coeff:     -0.565D-01 0.466D-03 0.700D-01-0.415D-02-0.127D+00-0.128D+00
 Coeff:      0.472D+00 0.749D+00
 Gap=     0.171 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=1.78D-06 MaxDP=1.88D-04 DE=-4.49D-07 OVMax= 2.18D-04

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  3.29D-07    CP:  1.00D+00  1.88D+00  2.01D+00
 E= -3364.12999502073     Delta-E=       -0.000000260535 Rises=F Damp=F
 DIIS: error= 6.13D-06 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3364.12999502073     IErMin=19 ErrMin= 6.08D-06
 ErrMax= 6.13D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-07 BMatP= 1.21D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.411D-04-0.111D-03 0.890D-06 0.666D-03 0.146D-02-0.154D-03
 Coeff-Com: -0.539D-02-0.113D-01 0.471D-02 0.430D-01 0.103D-01-0.113D+00
 Coeff-Com: -0.981D-02 0.160D+00 0.927D-02-0.237D+00-0.337D+00 0.780D+00
 Coeff-Com:  0.165D+01-0.941D+00
 Coeff:     -0.411D-04-0.111D-03 0.890D-06 0.666D-03 0.146D-02-0.154D-03
 Coeff:     -0.539D-02-0.113D-01 0.471D-02 0.430D-01 0.103D-01-0.113D+00
 Coeff:     -0.981D-02 0.160D+00 0.927D-02-0.237D+00-0.337D+00 0.780D+00
 Coeff:      0.165D+01-0.941D+00
 Gap=     0.171 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=1.03D-06 MaxDP=1.17D-04 DE=-2.61D-07 OVMax= 1.35D-04

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.10D-07    CP:  1.00D+00  1.73D+00  1.48D+00  5.34D-01
 E= -3364.12999486386     Delta-E=        0.000000156875 Rises=F Damp=F
 DIIS: error= 6.16D-06 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3364.12999502073     IErMin=18 ErrMin= 6.08D-06
 ErrMax= 6.16D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-07 BMatP= 1.21D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.173D-03 0.203D-03 0.626D-03 0.552D-03-0.125D-02 0.442D-03
 Coeff-Com:  0.159D-02-0.313D-01 0.560D-02 0.899D-01-0.227D-01-0.119D+00
 Coeff-Com: -0.203D-01 0.252D+00 0.284D-01-0.700D+00-0.211D+00 0.283D+01
 Coeff-Com: -0.738D+01 0.627D+01
 Coeff:     -0.173D-03 0.203D-03 0.626D-03 0.552D-03-0.125D-02 0.442D-03
 Coeff:      0.159D-02-0.313D-01 0.560D-02 0.899D-01-0.227D-01-0.119D+00
 Coeff:     -0.203D-01 0.252D+00 0.284D-01-0.700D+00-0.211D+00 0.283D+01
 Coeff:     -0.738D+01 0.627D+01
 Gap=     0.171 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=4.43D-06 MaxDP=5.32D-04 DE= 1.57D-07 OVMax= 6.01D-04

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.16D-06    CP:  1.00D+00  9.26D-01 -1.41D-01 -5.35D-01  3.00D+00
 E= -3364.12999418246     Delta-E=        0.000000681395 Rises=F Damp=F
 DIIS: error= 6.00D-06 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3364.12999502073     IErMin=20 ErrMin= 6.00D-06
 ErrMax= 6.00D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-07 BMatP= 1.20D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=   11.04 CofMax=   10.00 Det=-3.79D-11
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=   10.22 CofMax=   10.00 Det=-4.22D-11
 Inversion failed.  Reducing to 18 matrices.
 Coeff-Com: -0.481D-03-0.112D-02 0.819D-02 0.136D-01-0.687D-01-0.358D-01
 Coeff-Com:  0.158D+00 0.149D+00-0.220D+00-0.387D+00 0.451D+00 0.682D+00
 Coeff-Com: -0.201D+00-0.282D+01-0.786D+00-0.861D+01 0.967D+01 0.300D+01
 Coeff:     -0.481D-03-0.112D-02 0.819D-02 0.136D-01-0.687D-01-0.358D-01
 Coeff:      0.158D+00 0.149D+00-0.220D+00-0.387D+00 0.451D+00 0.682D+00
 Coeff:     -0.201D+00-0.282D+01-0.786D+00-0.861D+01 0.967D+01 0.300D+01
 Gap=     0.172 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=1.07D-05 MaxDP=1.30D-03 DE= 6.81D-07 OVMax= 1.49D-03

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  2.76D-06    CP:  1.00D+00 -9.34D-01 -3.00D+00 -3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -3364.12999261171     Delta-E=        0.000001570753 Rises=F Damp=F
 DIIS: error= 5.62D-06 at cycle  27 NSaved=  19.
 NSaved=19 IEnMin=16 EnMin= -3364.12999502073     IErMin=19 ErrMin= 5.62D-06
 ErrMax= 5.62D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-07 BMatP= 1.17D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.215D-03 0.169D-02 0.858D-02 0.636D-02-0.681D-01-0.277D-01
 Coeff-Com:  0.137D+00 0.207D+00-0.210D+00-0.519D+00 0.405D+00 0.922D+00
 Coeff-Com:  0.460D+00-0.296D+01-0.445D+01 0.206D+01 0.206D+00 0.299D+01
 Coeff-Com:  0.183D+01
 Coeff:      0.215D-03 0.169D-02 0.858D-02 0.636D-02-0.681D-01-0.277D-01
 Coeff:      0.137D+00 0.207D+00-0.210D+00-0.519D+00 0.405D+00 0.922D+00
 Coeff:      0.460D+00-0.296D+01-0.445D+01 0.206D+01 0.206D+00 0.299D+01
 Coeff:      0.183D+01
 Gap=     0.173 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=1.89D-05 MaxDP=2.21D-03 DE= 1.57D-06 OVMax= 2.68D-03

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  9.96D-06    CP:  1.00D+00 -3.00D+00 -3.00D+00 -3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00
 E= -3364.12999015445     Delta-E=        0.000002457264 Rises=F Damp=F
 DIIS: error= 4.77D-06 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -3364.12999502073     IErMin=20 ErrMin= 4.77D-06
 ErrMax= 4.77D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.82D-08 BMatP= 1.06D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=   20.48 CofMax=   10.00 Det=-2.28D-11
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=   17.66 CofMax=   10.00 Det=-2.49D-11
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=   17.35 CofMax=   10.00 Det=-2.61D-11
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=   13.37 CofMax=   10.00 Det=-3.15D-11
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=   11.50 CofMax=   10.00 Det=-3.65D-11
 Inversion failed.  Reducing to 15 matrices.
 Large coefficients: NSaved= 15 BigCof=   11.19 CofMax=   10.00 Det=-3.85D-11
 Inversion failed.  Reducing to 14 matrices.
 Large coefficients: NSaved= 14 BigCof=   10.14 CofMax=   10.00 Det=-4.39D-11
 Inversion failed.  Reducing to 13 matrices.
 Large coefficients: NSaved= 13 BigCof=   10.38 CofMax=   10.00 Det=-4.42D-11
 Inversion failed.  Reducing to 12 matrices.
 Large coefficients: NSaved= 12 BigCof=   10.44 CofMax=   10.00 Det=-4.44D-11
 Inversion failed.  Reducing to 11 matrices.
 Large coefficients: NSaved= 11 BigCof=   10.51 CofMax=   10.00 Det=-4.46D-11
 Inversion failed.  Reducing to 10 matrices.
 Large coefficients: NSaved= 10 BigCof=   10.54 CofMax=   10.00 Det=-4.61D-11
 Inversion failed.  Reducing to  9 matrices.
 Large coefficients: NSaved=  9 BigCof=   10.12 CofMax=   10.00 Det=-4.70D-11
 Inversion failed.  Reducing to  8 matrices.
 Large coefficients: NSaved=  8 BigCof=   10.09 CofMax=   10.00 Det=-5.10D-11
 Inversion failed.  Reducing to  7 matrices.
 Coeff-Com:  0.941D+00-0.128D+01 0.898D+01-0.938D+01-0.606D+00 0.828D+00
 Coeff-Com:  0.152D+01
 Coeff:      0.941D+00-0.128D+01 0.898D+01-0.938D+01-0.606D+00 0.828D+00
 Coeff:      0.152D+01
 Gap=     0.174 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=1.99D-05 MaxDP=2.21D-03 DE= 2.46D-06 OVMax= 2.88D-03

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  6.67D-06    CP:  1.00D+00 -3.00D+00 -3.00D+00 -3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.88D+00
 E= -3364.12998805965     Delta-E=        0.000002094796 Rises=F Damp=F
 DIIS: error= 4.90D-06 at cycle  29 NSaved=   8.
 NSaved= 8 IEnMin= 3 EnMin= -3364.12999502073     IErMin= 7 ErrMin= 4.77D-06
 ErrMax= 4.90D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.15D-08 BMatP= 8.82D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved=  8 BigCof=   14.06 CofMax=   10.00 Det=-5.50D-11
 Inversion failed.  Reducing to  7 matrices.
 Large coefficients: NSaved=  7 BigCof=   14.40 CofMax=   10.00 Det=-8.35D-11
 Inversion failed.  Reducing to  6 matrices.
 Large coefficients: NSaved=  6 BigCof=   11.98 CofMax=   10.00 Det=-9.05D-11
 Inversion failed.  Reducing to  5 matrices.
 Large coefficients: NSaved=  5 BigCof=   10.21 CofMax=   10.00 Det=-6.38D-11
 Inversion failed.  Reducing to  4 matrices.
 Large coefficients: NSaved=  4 BigCof=   10.76 CofMax=   10.00 Det=-1.16D-10
 Inversion failed.  Reducing to  3 matrices.
 Coeff-Com: -0.163D+00 0.553D+00 0.610D+00
 Coeff:     -0.163D+00 0.553D+00 0.610D+00
 Gap=     0.173 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=3.58D-06 MaxDP=4.00D-04 DE= 2.09D-06 OVMax= 4.69D-04

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  1.34D-06    CP:  1.00D+00 -3.00D+00 -3.00D+00 -3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.60D+00  7.79D-01
 E= -3364.12998836783     Delta-E=       -0.000000308184 Rises=F Damp=F
 DIIS: error= 5.52D-06 at cycle  30 NSaved=   4.
 NSaved= 4 IEnMin= 1 EnMin= -3364.12999502073     IErMin= 2 ErrMin= 4.77D-06
 ErrMax= 5.52D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-07 BMatP= 8.15D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.531D+00 0.695D-01 0.932D+00 0.529D+00
 Coeff:     -0.531D+00 0.695D-01 0.932D+00 0.529D+00
 Gap=     0.175 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=2.83D-05 MaxDP=3.22D-03 DE=-3.08D-07 OVMax= 4.14D-03

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  2.21D-05    CP:  1.00D+00 -3.00D+00 -3.00D+00 -3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.39D+00  4.89D-01
 E= -3364.12998615408     Delta-E=        0.000002213756 Rises=F Damp=F
 DIIS: error= 4.68D-06 at cycle  31 NSaved=   5.
 NSaved= 5 IEnMin= 1 EnMin= -3364.12999502073     IErMin= 5 ErrMin= 4.68D-06
 ErrMax= 4.68D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.56D-08 BMatP= 8.15D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.573D+00-0.215D+01 0.588D+00 0.630D+00 0.136D+01
 Coeff:      0.573D+00-0.215D+01 0.588D+00 0.630D+00 0.136D+01
 Gap=     0.176 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=1.81D-05 MaxDP=1.86D-03 DE= 2.21D-06 OVMax= 2.68D-03

 Cycle  32  Pass 1  IDiag  1:
 RMSU=  3.70D-06    CP:  1.00D+00 -3.00D+00 -3.00D+00 -3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.68D+00
                    CP:  1.75D+00
 E= -3364.12998541940     Delta-E=        0.000000734683 Rises=F Damp=F
 DIIS: error= 2.61D-06 at cycle  32 NSaved=   6.
 NSaved= 6 IEnMin= 1 EnMin= -3364.12999502073     IErMin= 6 ErrMin= 2.61D-06
 ErrMax= 2.61D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-08 BMatP= 7.56D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.960D+00-0.217D+01-0.501D-01 0.205D+00 0.107D+01 0.982D+00
 Coeff:      0.960D+00-0.217D+01-0.501D-01 0.205D+00 0.107D+01 0.982D+00
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=1.64D-05 MaxDP=1.82D-03 DE= 7.35D-07 OVMax= 2.45D-03

 Cycle  33  Pass 1  IDiag  1:
 RMSU=  2.86D-06    CP:  1.00D+00 -3.00D+00 -3.00D+00 -3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.96D+00
                    CP:  2.41D+00  2.76D+00
 E= -3364.12998512721     Delta-E=        0.000000292189 Rises=F Damp=F
 DIIS: error= 2.10D-06 at cycle  33 NSaved=   7.
 NSaved= 7 IEnMin= 1 EnMin= -3364.12999502073     IErMin= 7 ErrMin= 2.10D-06
 ErrMax= 2.10D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-09 BMatP= 2.52D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.120D+00-0.142D+00-0.806D-01-0.990D-01 0.910D-02 0.234D+00
 Coeff-Com:  0.957D+00
 Coeff:      0.120D+00-0.142D+00-0.806D-01-0.990D-01 0.910D-02 0.234D+00
 Coeff:      0.957D+00
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=4.42D-06 MaxDP=5.27D-04 DE= 2.92D-07 OVMax= 6.54D-04

 Cycle  34  Pass 1  IDiag  1:
 RMSU=  1.19D-06    CP:  1.00D+00 -3.00D+00 -3.00D+00 -3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.58D+00  3.00D+00  1.39D+00
 E= -3364.12998510787     Delta-E=        0.000000019340 Rises=F Damp=F
 DIIS: error= 1.80D-06 at cycle  34 NSaved=   8.
 NSaved= 8 IEnMin= 1 EnMin= -3364.12999502073     IErMin= 8 ErrMin= 1.80D-06
 ErrMax= 1.80D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-09 BMatP= 5.88D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.547D+00 0.130D+01-0.123D-02-0.207D+00-0.633D+00-0.513D+00
 Coeff-Com:  0.306D+00 0.129D+01
 Coeff:     -0.547D+00 0.130D+01-0.123D-02-0.207D+00-0.633D+00-0.513D+00
 Coeff:      0.306D+00 0.129D+01
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=3.32D-06 MaxDP=3.74D-04 DE= 1.93D-08 OVMax= 4.93D-04

 Cycle  35  Pass 1  IDiag  1:
 RMSU=  5.78D-07    CP:  1.00D+00 -3.00D+00 -3.00D+00 -3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.71D+00  3.00D+00  1.63D+00  2.18D+00
 E= -3364.12998511184     Delta-E=       -0.000000003977 Rises=F Damp=F
 DIIS: error= 1.12D-06 at cycle  35 NSaved=   9.
 NSaved= 9 IEnMin= 1 EnMin= -3364.12999502073     IErMin= 9 ErrMin= 1.12D-06
 ErrMax= 1.12D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-09 BMatP= 3.25D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.205D+00 0.467D+00 0.773D-03-0.228D-02-0.224D+00-0.245D+00
 Coeff-Com: -0.206D+00 0.345D+00 0.107D+01
 Coeff:     -0.205D+00 0.467D+00 0.773D-03-0.228D-02-0.224D+00-0.245D+00
 Coeff:     -0.206D+00 0.345D+00 0.107D+01
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=5.57D-07 MaxDP=7.18D-05 DE=-3.98D-09 OVMax= 7.52D-05

 Cycle  36  Pass 1  IDiag  1:
 RMSU=  4.28D-07    CP:  1.00D+00 -3.00D+00 -3.00D+00 -3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.71D+00  3.00D+00  1.56D+00  2.25D+00  1.42D+00
 E= -3364.12998511623     Delta-E=       -0.000000004389 Rises=F Damp=F
 DIIS: error= 7.02D-07 at cycle  36 NSaved=  10.
 NSaved=10 IEnMin= 1 EnMin= -3364.12999502073     IErMin=10 ErrMin= 7.02D-07
 ErrMax= 7.02D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.21D-10 BMatP= 1.46D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.278D+00-0.630D+00-0.294D-01 0.129D+00 0.314D+00 0.202D+00
 Coeff-Com: -0.136D+00-0.662D+00 0.184D+00 0.135D+01
 Coeff:      0.278D+00-0.630D+00-0.294D-01 0.129D+00 0.314D+00 0.202D+00
 Coeff:     -0.136D+00-0.662D+00 0.184D+00 0.135D+01
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=1.00D-06 MaxDP=1.47D-04 DE=-4.39D-09 OVMax= 1.16D-04

 Cycle  37  Pass 1  IDiag  1:
 RMSU=  2.80D-07    CP:  1.00D+00 -3.00D+00 -3.00D+00 -3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.68D+00  3.00D+00  1.42D+00  2.09D+00  1.44D+00
                    CP:  2.08D+00
 E= -3364.12998511870     Delta-E=       -0.000000002467 Rises=F Damp=F
 DIIS: error= 4.18D-07 at cycle  37 NSaved=  11.
 NSaved=11 IEnMin= 1 EnMin= -3364.12999502073     IErMin=11 ErrMin= 4.18D-07
 ErrMax= 4.18D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-10 BMatP= 7.21D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.127D+00-0.277D+00 0.389D-02-0.130D-01 0.185D+00 0.832D-01
 Coeff-Com:  0.238D-01-0.252D+00-0.297D+00 0.457D+00 0.959D+00
 Coeff:      0.127D+00-0.277D+00 0.389D-02-0.130D-01 0.185D+00 0.832D-01
 Coeff:      0.238D-01-0.252D+00-0.297D+00 0.457D+00 0.959D+00
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=2.78D-07 MaxDP=3.22D-05 DE=-2.47D-09 OVMax= 3.79D-05

 Cycle  38  Pass 1  IDiag  1:
 RMSU=  1.60D-07    CP:  1.00D+00 -3.00D+00 -3.00D+00 -3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.68D+00  3.00D+00  1.44D+00  2.17D+00  1.57D+00
                    CP:  2.24D+00  1.14D+00
 E= -3364.12998511975     Delta-E=       -0.000000001048 Rises=F Damp=F
 DIIS: error= 2.26D-07 at cycle  38 NSaved=  12.
 NSaved=12 IEnMin= 1 EnMin= -3364.12999502073     IErMin=12 ErrMin= 2.26D-07
 ErrMax= 2.26D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-10 BMatP= 7.21D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.172D-01 0.559D-01 0.159D-01-0.677D-01 0.329D-02-0.141D-01
 Coeff-Com:  0.219D-01 0.130D+00-0.138D+00-0.392D+00 0.137D+00 0.126D+01
 Coeff:     -0.172D-01 0.559D-01 0.159D-01-0.677D-01 0.329D-02-0.141D-01
 Coeff:      0.219D-01 0.130D+00-0.138D+00-0.392D+00 0.137D+00 0.126D+01
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=3.37D-07 MaxDP=3.23D-05 DE=-1.05D-09 OVMax= 4.34D-05

 Cycle  39  Pass 1  IDiag  1:
 RMSU=  9.08D-08    CP:  1.00D+00 -3.00D+00 -3.00D+00 -3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.69D+00  3.00D+00  1.46D+00  2.25D+00  1.74D+00
                    CP:  2.32D+00  1.24D+00  2.05D+00
 E= -3364.12998512041     Delta-E=       -0.000000000658 Rises=F Damp=F
 DIIS: error= 1.92D-07 at cycle  39 NSaved=  13.
 NSaved=13 IEnMin= 1 EnMin= -3364.12999502073     IErMin=13 ErrMin= 1.92D-07
 ErrMax= 1.92D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-10 BMatP= 3.52D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.175D+00 0.384D+00 0.105D-01-0.178D-01-0.245D+00-0.118D+00
 Coeff-Com:  0.290D-01 0.370D+00 0.159D+00-0.675D+00-0.675D+00 0.429D+00
 Coeff-Com:  0.153D+01
 Coeff:     -0.175D+00 0.384D+00 0.105D-01-0.178D-01-0.245D+00-0.118D+00
 Coeff:      0.290D-01 0.370D+00 0.159D+00-0.675D+00-0.675D+00 0.429D+00
 Coeff:      0.153D+01
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=3.28D-07 MaxDP=3.06D-05 DE=-6.58D-10 OVMax= 4.33D-05

 Cycle  40  Pass 1  IDiag  1:
 RMSU=  9.09D-08    CP:  1.00D+00 -3.00D+00 -3.00D+00 -3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.70D+00  3.00D+00  1.49D+00  2.36D+00  1.82D+00
                    CP:  2.48D+00  1.50D+00  3.00D+00  1.83D+00
 E= -3364.12998512161     Delta-E=       -0.000000001202 Rises=F Damp=F
 DIIS: error= 2.25D-07 at cycle  40 NSaved=  14.
 NSaved=14 IEnMin= 1 EnMin= -3364.12999502073     IErMin=13 ErrMin= 1.92D-07
 ErrMax= 2.25D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-10 BMatP= 1.96D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.792D-01 0.165D+00-0.925D-02 0.334D-01-0.130D+00-0.466D-01
 Coeff-Com:  0.322D-01 0.103D+00 0.710D-01-0.147D+00-0.759D-01-0.489D+00
 Coeff-Com:  0.432D+00 0.114D+01
 Coeff:     -0.792D-01 0.165D+00-0.925D-02 0.334D-01-0.130D+00-0.466D-01
 Coeff:      0.322D-01 0.103D+00 0.710D-01-0.147D+00-0.759D-01-0.489D+00
 Coeff:      0.432D+00 0.114D+01
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=2.91D-07 MaxDP=3.20D-05 DE=-1.20D-09 OVMax= 3.31D-05

 Cycle  41  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3364.12998512204     Delta-E=       -0.000000000427 Rises=F Damp=F
 DIIS: error= 1.09D-07 at cycle  41 NSaved=  15.
 NSaved=15 IEnMin= 1 EnMin= -3364.12999502073     IErMin=15 ErrMin= 1.09D-07
 ErrMax= 1.09D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-11 BMatP= 1.96D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.761D-01-0.164D+00-0.786D-02 0.898D-02 0.108D+00 0.520D-01
 Coeff-Com:  0.622D-02-0.185D+00-0.119D+00 0.359D+00 0.583D+00-0.494D+00
 Coeff-Com: -0.109D+01 0.271D+00 0.159D+01
 Coeff:      0.761D-01-0.164D+00-0.786D-02 0.898D-02 0.108D+00 0.520D-01
 Coeff:      0.622D-02-0.185D+00-0.119D+00 0.359D+00 0.583D+00-0.494D+00
 Coeff:     -0.109D+01 0.271D+00 0.159D+01
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=7.31D-07 MaxDP=7.72D-05 DE=-4.27D-10 OVMax= 5.70D-05

 Cycle  42  Pass 1  IDiag  1:
 RMSU=  7.16D-07    CP:  1.00D+00
 E= -3364.12998512189     Delta-E=        0.000000000146 Rises=F Damp=F
 DIIS: error= 1.07D-07 at cycle  42 NSaved=  16.
 NSaved=16 IEnMin= 1 EnMin= -3364.12999502073     IErMin=16 ErrMin= 1.07D-07
 ErrMax= 1.07D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-11 BMatP= 4.40D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.398D-01-0.836D-01 0.235D-02-0.101D-01 0.641D-01 0.248D-01
 Coeff-Com: -0.228D-01-0.672D-01-0.179D-01 0.137D+00 0.736D-01 0.359D-01
 Coeff-Com: -0.377D+00-0.192D+00 0.459D+00 0.934D+00
 Coeff:      0.398D-01-0.836D-01 0.235D-02-0.101D-01 0.641D-01 0.248D-01
 Coeff:     -0.228D-01-0.672D-01-0.179D-01 0.137D+00 0.736D-01 0.359D-01
 Coeff:     -0.377D+00-0.192D+00 0.459D+00 0.934D+00
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=1.17D-07 MaxDP=1.34D-05 DE= 1.46D-10 OVMax= 1.02D-05

 Cycle  43  Pass 1  IDiag  1:
 RMSU=  8.17D-08    CP:  1.00D+00  8.88D-01
 E= -3364.12998512220     Delta-E=       -0.000000000316 Rises=F Damp=F
 DIIS: error= 5.33D-08 at cycle  43 NSaved=  17.
 NSaved=17 IEnMin= 1 EnMin= -3364.12999502073     IErMin=17 ErrMin= 5.33D-08
 ErrMax= 5.33D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-11 BMatP= 4.13D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.124D-01 0.236D-01 0.502D-02-0.901D-03-0.209D-01-0.789D-02
 Coeff-Com: -0.192D-01 0.468D-01 0.668D-01-0.885D-01-0.320D+00 0.250D+00
 Coeff-Com:  0.468D+00-0.148D+00-0.793D+00 0.114D+00 0.144D+01
 Coeff:     -0.124D-01 0.236D-01 0.502D-02-0.901D-03-0.209D-01-0.789D-02
 Coeff:     -0.192D-01 0.468D-01 0.668D-01-0.885D-01-0.320D+00 0.250D+00
 Coeff:      0.468D+00-0.148D+00-0.793D+00 0.114D+00 0.144D+01
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=2.68D-07 MaxDP=3.34D-05 DE=-3.16D-10 OVMax= 1.62D-05

 Cycle  44  Pass 1  IDiag  1:
 RMSU=  5.64D-08    CP:  1.00D+00  5.67D-01  2.39D+00
 E= -3364.12998512200     Delta-E=        0.000000000205 Rises=F Damp=F
 DIIS: error= 4.95D-08 at cycle  44 NSaved=  18.
 NSaved=18 IEnMin= 1 EnMin= -3364.12999502073     IErMin=18 ErrMin= 4.95D-08
 ErrMax= 4.95D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-12 BMatP= 1.20D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.220D-01 0.449D-01-0.219D-02 0.745D-02-0.354D-01-0.137D-01
 Coeff-Com:  0.149D-01 0.347D-01 0.848D-02-0.812D-01-0.530D-01-0.944D-02
 Coeff-Com:  0.285D+00 0.776D-01-0.396D+00-0.522D+00 0.278D+00 0.138D+01
 Coeff:     -0.220D-01 0.449D-01-0.219D-02 0.745D-02-0.354D-01-0.137D-01
 Coeff:      0.149D-01 0.347D-01 0.848D-02-0.812D-01-0.530D-01-0.944D-02
 Coeff:      0.285D+00 0.776D-01-0.396D+00-0.522D+00 0.278D+00 0.138D+01
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=6.67D-08 MaxDP=5.83D-06 DE= 2.05D-10 OVMax= 7.19D-06

 Cycle  45  Pass 1  IDiag  1:
 RMSU=  3.29D-08    CP:  1.00D+00  5.16D-01  2.92D+00  1.00D+00
 E= -3364.12998512218     Delta-E=       -0.000000000176 Rises=F Damp=F
 DIIS: error= 3.17D-08 at cycle  45 NSaved=  19.
 NSaved=19 IEnMin= 1 EnMin= -3364.12999502073     IErMin=19 ErrMin= 3.17D-08
 ErrMax= 3.17D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-12 BMatP= 5.18D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.897D-02 0.213D-01-0.300D-02-0.887D-03-0.931D-02-0.676D-02
 Coeff-Com:  0.175D-01 0.643D-02-0.310D-01-0.178D-01 0.133D+00-0.945D-01
 Coeff-Com: -0.951D-01 0.298D-01 0.228D+00-0.102D+00-0.553D+00 0.213D+00
 Coeff-Com:  0.127D+01
 Coeff:     -0.897D-02 0.213D-01-0.300D-02-0.887D-03-0.931D-02-0.676D-02
 Coeff:      0.175D-01 0.643D-02-0.310D-01-0.178D-01 0.133D+00-0.945D-01
 Coeff:     -0.951D-01 0.298D-01 0.228D+00-0.102D+00-0.553D+00 0.213D+00
 Coeff:      0.127D+01
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=1.15D-07 MaxDP=1.44D-05 DE=-1.76D-10 OVMax= 4.62D-06

 Cycle  46  Pass 1  IDiag  1:
 RMSU=  2.14D-08    CP:  1.00D+00  6.57D-01  2.78D+00  4.55D-01  1.82D+00
 E= -3364.12998512209     Delta-E=        0.000000000090 Rises=F Damp=F
 DIIS: error= 2.11D-08 at cycle  46 NSaved=  20.
 NSaved=20 IEnMin= 1 EnMin= -3364.12999502073     IErMin=20 ErrMin= 2.11D-08
 ErrMax= 2.11D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.81D-13 BMatP= 3.23D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.164D-02-0.147D-02 0.383D-04-0.335D-02 0.412D-02 0.637D-03
 Coeff-Com: -0.660D-03-0.128D-02-0.681D-02 0.611D-02 0.333D-01-0.420D-02
 Coeff-Com: -0.698D-01-0.442D-01 0.138D+00 0.146D+00-0.146D+00-0.421D+00
 Coeff-Com:  0.234D+00 0.113D+01
 Coeff:      0.164D-02-0.147D-02 0.383D-04-0.335D-02 0.412D-02 0.637D-03
 Coeff:     -0.660D-03-0.128D-02-0.681D-02 0.611D-02 0.333D-01-0.420D-02
 Coeff:     -0.698D-01-0.442D-01 0.138D+00 0.146D+00-0.146D+00-0.421D+00
 Coeff:      0.234D+00 0.113D+01
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=4.66D-08 MaxDP=5.27D-06 DE= 9.00D-11 OVMax= 4.09D-06

 Cycle  47  Pass 1  IDiag  1:
 RMSU=  1.22D-08    CP:  1.00D+00  7.16D-01  2.70D+00  5.67D-01  1.91D+00
                    CP:  1.35D+00
 E= -3364.12998512198     Delta-E=        0.000000000106 Rises=F Damp=F
 DIIS: error= 1.48D-08 at cycle  47 NSaved=  20.
 NSaved=20 IEnMin= 1 EnMin= -3364.12999502073     IErMin=20 ErrMin= 1.48D-08
 ErrMax= 1.48D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-13 BMatP= 8.81D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.335D-02-0.759D-02 0.134D-02-0.598D-03 0.383D-02 0.260D-02
 Coeff-Com: -0.842D-02 0.144D-01 0.398D-02-0.601D-01 0.455D-01 0.382D-01
 Coeff-Com: -0.275D-01-0.712D-01 0.722D-01 0.217D+00-0.207D+00-0.479D+00
 Coeff-Com:  0.316D+00 0.114D+01
 Coeff:      0.335D-02-0.759D-02 0.134D-02-0.598D-03 0.383D-02 0.260D-02
 Coeff:     -0.842D-02 0.144D-01 0.398D-02-0.601D-01 0.455D-01 0.382D-01
 Coeff:     -0.275D-01-0.712D-01 0.722D-01 0.217D+00-0.207D+00-0.479D+00
 Coeff:      0.316D+00 0.114D+01
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=2.63D-08 MaxDP=3.70D-06 DE= 1.06D-10 OVMax= 2.02D-06

 Cycle  48  Pass 1  IDiag  1:
 RMSU=  5.65D-09    CP:  1.00D+00  6.92D-01  2.79D+00  8.24D-01  1.88D+00
                    CP:  1.34D+00  1.65D+00
 E= -3364.12998512216     Delta-E=       -0.000000000179 Rises=F Damp=F
 DIIS: error= 1.03D-08 at cycle  48 NSaved=  20.
 NSaved=20 IEnMin= 1 EnMin= -3364.12999502073     IErMin=20 ErrMin= 1.03D-08
 ErrMax= 1.03D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-13 BMatP= 3.27D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.506D-05-0.823D-03 0.258D-03 0.102D-02-0.698D-03-0.114D-03
 Coeff-Com:  0.182D-03 0.161D-02-0.113D-01 0.411D-02 0.154D-01 0.244D-01
 Coeff-Com: -0.487D-01-0.626D-01 0.580D-01 0.176D+00-0.144D+00-0.470D+00
 Coeff-Com:  0.217D+00 0.124D+01
 Coeff:      0.506D-05-0.823D-03 0.258D-03 0.102D-02-0.698D-03-0.114D-03
 Coeff:      0.182D-03 0.161D-02-0.113D-01 0.411D-02 0.154D-01 0.244D-01
 Coeff:     -0.487D-01-0.626D-01 0.580D-01 0.176D+00-0.144D+00-0.470D+00
 Coeff:      0.217D+00 0.124D+01
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=2.37D-08 MaxDP=3.12D-06 DE=-1.79D-10 OVMax= 1.39D-06

 Cycle  49  Pass 1  IDiag  1:
 RMSU=  6.12D-09    CP:  1.00D+00  6.66D-01  2.86D+00  9.48D-01  1.91D+00
                    CP:  1.25D+00  1.67D+00  1.74D+00
 E= -3364.12998512213     Delta-E=        0.000000000025 Rises=F Damp=F
 DIIS: error= 6.89D-09 at cycle  49 NSaved=  20.
 NSaved=20 IEnMin= 1 EnMin= -3364.12999502073     IErMin=20 ErrMin= 6.89D-09
 ErrMax= 6.89D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.25D-14 BMatP= 1.47D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.779D-03 0.114D-02-0.293D-04 0.990D-03-0.147D-02-0.593D-03
 Coeff-Com:  0.929D-03 0.295D-03-0.567D-02 0.732D-02 0.163D-01-0.224D-01
 Coeff-Com: -0.376D-01-0.682D-02 0.128D+00 0.381D-01-0.282D+00-0.309D+00
 Coeff-Com:  0.449D+00 0.102D+01
 Coeff:     -0.779D-03 0.114D-02-0.293D-04 0.990D-03-0.147D-02-0.593D-03
 Coeff:      0.929D-03 0.295D-03-0.567D-02 0.732D-02 0.163D-01-0.224D-01
 Coeff:     -0.376D-01-0.682D-02 0.128D+00 0.381D-01-0.282D+00-0.309D+00
 Coeff:      0.449D+00 0.102D+01
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=5.32D-09 MaxDP=6.63D-07 DE= 2.55D-11 OVMax= 1.04D-06

 Error on total polarization charges =  0.01726
 SCF Done:  E(UBHandHLYP) =  -3364.12998512     A.U. after   49 cycles
            NFock= 49  Conv=0.53D-08     -V/T= 2.0018
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7772 S= 0.5135
 <L.S>= 0.000000000000E+00
 KE= 3.358211949099D+03 PE=-1.509135105011D+04 EE= 4.783424805766D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7772,   after     0.7503
 Leave Link  502 at Sun May 16 17:52:08 2021, MaxMem=  4294967296 cpu:     52602.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   861
 NBasis=   863 NAE=   122 NBE=   121 NFC=     0 NFV=     0
 NROrb=    861 NOA=   122 NOB=   121 NVA=   739 NVB=   740

 **** Warning!!: The largest alpha MO coefficient is  0.14016531D+03


 **** Warning!!: The largest beta MO coefficient is  0.13876930D+03

 Leave Link  801 at Sun May 16 17:52:08 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    57.
 Will process     58 centers per pass.
 Leave Link 1101 at Sun May 16 17:52:12 2021, MaxMem=  4294967296 cpu:        53.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sun May 16 17:52:12 2021, MaxMem=  4294967296 cpu:         5.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    57.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966736.
 G2DrvN: will do    58 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     257
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sun May 16 18:29:04 2021, MaxMem=  4294967296 cpu:     35193.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=11111111111111111111111111111111111111111111111111
          IDoAtm=1111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965000 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 720000000 NMat= 174 IRICut=     435 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  174 NMatS0=    174 NMatT0=    0 NMatD0=  174 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   174 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    171 vectors produced by pass  0 Test12= 1.80D-13 1.00D-09 XBig12= 5.05D+02 5.50D+00.
 AX will form   171 AO Fock derivatives at one time.
    171 vectors produced by pass  1 Test12= 1.80D-13 1.00D-09 XBig12= 5.15D+01 1.62D+00.
    171 vectors produced by pass  2 Test12= 1.80D-13 1.00D-09 XBig12= 2.63D+00 5.14D-01.
    171 vectors produced by pass  3 Test12= 1.80D-13 1.00D-09 XBig12= 4.69D-02 4.33D-02.
    171 vectors produced by pass  4 Test12= 1.80D-13 1.00D-09 XBig12= 5.14D-04 2.59D-03.
    171 vectors produced by pass  5 Test12= 1.80D-13 1.00D-09 XBig12= 6.08D-06 1.68D-04.
    157 vectors produced by pass  6 Test12= 1.80D-13 1.00D-09 XBig12= 5.14D-08 8.02D-06.
     65 vectors produced by pass  7 Test12= 1.80D-13 1.00D-09 XBig12= 3.89D-10 7.12D-07.
      6 vectors produced by pass  8 Test12= 1.80D-13 1.00D-09 XBig12= 3.70D-12 9.85D-08.
      4 vectors produced by pass  9 Test12= 1.80D-13 1.00D-09 XBig12= 2.61D-13 3.47D-08.
      3 vectors produced by pass 10 Test12= 1.80D-13 1.00D-09 XBig12= 8.27D-14 1.16D-08.
      3 vectors produced by pass 11 Test12= 1.80D-13 1.00D-09 XBig12= 1.84D-13 2.58D-08.
      3 vectors produced by pass 12 Test12= 1.80D-13 1.00D-09 XBig12= 2.16D-13 2.34D-08.
      3 vectors produced by pass 13 Test12= 1.80D-13 1.00D-09 XBig12= 2.39D-13 2.21D-08.
      3 vectors produced by pass 14 Test12= 1.80D-13 1.00D-09 XBig12= 2.04D-13 2.01D-08.
      3 vectors produced by pass 15 Test12= 1.80D-13 1.00D-09 XBig12= 1.37D-13 1.46D-08.
      3 vectors produced by pass 16 Test12= 1.80D-13 1.00D-09 XBig12= 9.92D-14 1.33D-08.
      3 vectors produced by pass 17 Test12= 1.80D-13 1.00D-09 XBig12= 1.47D-13 1.71D-08.
      3 vectors produced by pass 18 Test12= 1.80D-13 1.00D-09 XBig12= 7.23D-14 1.32D-08.
      3 vectors produced by pass 19 Test12= 1.80D-13 1.00D-09 XBig12= 1.23D-13 1.58D-08.
      3 vectors produced by pass 20 Test12= 1.80D-13 1.00D-09 XBig12= 2.58D-13 1.95D-08.
      3 vectors produced by pass 21 Test12= 1.80D-13 1.00D-09 XBig12= 2.85D-14 7.50D-09.
      3 vectors produced by pass 22 Test12= 1.80D-13 1.00D-09 XBig12= 4.51D-14 1.08D-08.
      3 vectors produced by pass 23 Test12= 1.80D-13 1.00D-09 XBig12= 2.12D-13 2.20D-08.
      3 vectors produced by pass 24 Test12= 1.80D-13 1.00D-09 XBig12= 1.29D-13 1.47D-08.
      3 vectors produced by pass 25 Test12= 1.80D-13 1.00D-09 XBig12= 5.84D-14 1.03D-08.
      3 vectors produced by pass 26 Test12= 1.80D-13 1.00D-09 XBig12= 1.57D-13 2.17D-08.
      3 vectors produced by pass 27 Test12= 1.80D-13 1.00D-09 XBig12= 7.28D-14 1.19D-08.
      3 vectors produced by pass 28 Test12= 1.80D-13 1.00D-09 XBig12= 5.16D-14 1.00D-08.
      3 vectors produced by pass 29 Test12= 1.80D-13 1.00D-09 XBig12= 3.24D-14 6.89D-09.
      3 vectors produced by pass 30 Test12= 1.80D-13 1.00D-09 XBig12= 3.90D-14 7.65D-09.
      3 vectors produced by pass 31 Test12= 1.80D-13 1.00D-09 XBig12= 1.31D-13 1.79D-08.
      3 vectors produced by pass 32 Test12= 1.80D-13 1.00D-09 XBig12= 4.74D-14 8.55D-09.
      3 vectors produced by pass 33 Test12= 1.80D-13 1.00D-09 XBig12= 1.06D-13 1.34D-08.
      3 vectors produced by pass 34 Test12= 1.80D-13 1.00D-09 XBig12= 9.35D-14 1.26D-08.
      3 vectors produced by pass 35 Test12= 1.80D-13 1.00D-09 XBig12= 3.54D-14 7.80D-09.
      3 vectors produced by pass 36 Test12= 1.80D-13 1.00D-09 XBig12= 1.30D-13 1.47D-08.
      3 vectors produced by pass 37 Test12= 1.80D-13 1.00D-09 XBig12= 1.59D-13 1.51D-08.
      3 vectors produced by pass 38 Test12= 1.80D-13 1.00D-09 XBig12= 1.42D-14 4.86D-09.
      3 vectors produced by pass 39 Test12= 1.80D-13 1.00D-09 XBig12= 7.78D-14 1.07D-08.
      3 vectors produced by pass 40 Test12= 1.80D-13 1.00D-09 XBig12= 7.63D-14 1.14D-08.
      3 vectors produced by pass 41 Test12= 1.80D-13 1.00D-09 XBig12= 4.88D-14 9.54D-09.
      3 vectors produced by pass 42 Test12= 1.80D-13 1.00D-09 XBig12= 3.63D-14 1.33D-08.
      3 vectors produced by pass 43 Test12= 1.80D-13 1.00D-09 XBig12= 3.99D-14 8.50D-09.
      3 vectors produced by pass 44 Test12= 1.80D-13 1.00D-09 XBig12= 1.05D-13 1.07D-08.
      3 vectors produced by pass 45 Test12= 1.80D-13 1.00D-09 XBig12= 6.28D-14 1.11D-08.
      3 vectors produced by pass 46 Test12= 1.80D-13 1.00D-09 XBig12= 6.61D-14 9.51D-09.
      3 vectors produced by pass 47 Test12= 1.80D-13 1.00D-09 XBig12= 3.69D-14 7.01D-09.
      3 vectors produced by pass 48 Test12= 1.80D-13 1.00D-09 XBig12= 8.06D-14 1.15D-08.
      3 vectors produced by pass 49 Test12= 1.80D-13 1.00D-09 XBig12= 2.62D-13 2.03D-08.
      3 vectors produced by pass 50 Test12= 1.80D-13 1.00D-09 XBig12= 3.66D-14 7.79D-09.
      3 vectors produced by pass 51 Test12= 1.80D-13 1.00D-09 XBig12= 1.09D-13 1.46D-08.
      3 vectors produced by pass 52 Test12= 1.80D-13 1.00D-09 XBig12= 5.96D-14 1.20D-08.
      3 vectors produced by pass 53 Test12= 1.80D-13 1.00D-09 XBig12= 1.11D-13 1.14D-08.
      3 vectors produced by pass 54 Test12= 1.80D-13 1.00D-09 XBig12= 4.00D-14 7.55D-09.
      3 vectors produced by pass 55 Test12= 1.80D-13 1.00D-09 XBig12= 9.98D-14 1.22D-08.
      3 vectors produced by pass 56 Test12= 1.80D-13 1.00D-09 XBig12= 4.75D-14 9.89D-09.
      3 vectors produced by pass 57 Test12= 1.80D-13 1.00D-09 XBig12= 8.92D-14 1.17D-08.
      3 vectors produced by pass 58 Test12= 1.80D-13 1.00D-09 XBig12= 6.46D-14 1.12D-08.
      3 vectors produced by pass 59 Test12= 1.80D-13 1.00D-09 XBig12= 6.47D-14 1.02D-08.
      3 vectors produced by pass 60 Test12= 1.80D-13 1.00D-09 XBig12= 9.83D-14 1.61D-08.
      1 vectors produced by pass 61 Test12= 1.80D-13 1.00D-09 XBig12= 3.56D-14 7.96D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 6.04D-14
 Solved reduced A of dimension  1412 with   174 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      404.17 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon May 17 01:17:42 2021, MaxMem=  4294967296 cpu:    390667.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.41558-102.77715 -39.78401 -34.86255 -34.85704
 Alpha  occ. eigenvalues --  -34.83385 -19.71565 -19.71057 -19.70478 -19.69411
 Alpha  occ. eigenvalues --  -19.68538 -19.68165 -14.93562 -14.87918 -10.71157
 Alpha  occ. eigenvalues --  -10.70491 -10.70142 -10.68361 -10.66983 -10.66259
 Alpha  occ. eigenvalues --  -10.65619 -10.65196 -10.65044 -10.64661 -10.63291
 Alpha  occ. eigenvalues --  -10.60898 -10.60746 -10.59592 -10.59578 -10.59493
 Alpha  occ. eigenvalues --  -10.59469 -10.59317  -9.85349  -7.50493  -7.50026
 Alpha  occ. eigenvalues --   -7.49984  -4.78127  -3.21579  -3.20965  -3.17734
 Alpha  occ. eigenvalues --   -1.23092  -1.22516  -1.17822  -1.16800  -1.15213
 Alpha  occ. eigenvalues --   -1.13942  -1.13096  -1.08822  -1.05935  -0.99989
 Alpha  occ. eigenvalues --   -0.96962  -0.93267  -0.93118  -0.89383  -0.88843
 Alpha  occ. eigenvalues --   -0.87308  -0.87072  -0.82139  -0.79927  -0.76587
 Alpha  occ. eigenvalues --   -0.74971  -0.74662  -0.72185  -0.71358  -0.69648
 Alpha  occ. eigenvalues --   -0.68278  -0.67546  -0.67303  -0.65473  -0.65018
 Alpha  occ. eigenvalues --   -0.64326  -0.63588  -0.63103  -0.61921  -0.61066
 Alpha  occ. eigenvalues --   -0.60937  -0.59787  -0.58955  -0.58533  -0.57653
 Alpha  occ. eigenvalues --   -0.57387  -0.56776  -0.56369  -0.55917  -0.55337
 Alpha  occ. eigenvalues --   -0.54783  -0.53941  -0.53757  -0.53476  -0.53342
 Alpha  occ. eigenvalues --   -0.52588  -0.51658  -0.50515  -0.50321  -0.49832
 Alpha  occ. eigenvalues --   -0.49548  -0.49034  -0.48881  -0.48108  -0.47589
 Alpha  occ. eigenvalues --   -0.46938  -0.46559  -0.45840  -0.44933  -0.43880
 Alpha  occ. eigenvalues --   -0.42862  -0.42737  -0.42057  -0.41667  -0.41580
 Alpha  occ. eigenvalues --   -0.40940  -0.40911  -0.39412  -0.37546  -0.36713
 Alpha  occ. eigenvalues --   -0.36560  -0.36218  -0.36070  -0.35510  -0.34514
 Alpha  occ. eigenvalues --   -0.30921  -0.30389
 Alpha virt. eigenvalues --   -0.12673  -0.05680  -0.01983  -0.00350   0.00642
 Alpha virt. eigenvalues --    0.00905   0.01284   0.01312   0.01506   0.01776
 Alpha virt. eigenvalues --    0.02096   0.02570   0.03062   0.03273   0.03643
 Alpha virt. eigenvalues --    0.03790   0.04270   0.04506   0.04820   0.05094
 Alpha virt. eigenvalues --    0.05473   0.05733   0.05795   0.06397   0.06640
 Alpha virt. eigenvalues --    0.07022   0.07294   0.07916   0.08212   0.08375
 Alpha virt. eigenvalues --    0.08752   0.08994   0.09324   0.09520   0.09586
 Alpha virt. eigenvalues --    0.09812   0.10032   0.10630   0.10804   0.11196
 Alpha virt. eigenvalues --    0.11466   0.11699   0.11793   0.11994   0.12279
 Alpha virt. eigenvalues --    0.12454   0.12621   0.12688   0.12733   0.13037
 Alpha virt. eigenvalues --    0.13335   0.13462   0.13620   0.13715   0.13976
 Alpha virt. eigenvalues --    0.14091   0.14220   0.14480   0.14644   0.14698
 Alpha virt. eigenvalues --    0.14913   0.15139   0.15302   0.15511   0.15694
 Alpha virt. eigenvalues --    0.15808   0.16087   0.16237   0.16653   0.16737
 Alpha virt. eigenvalues --    0.16947   0.17198   0.17344   0.17606   0.17823
 Alpha virt. eigenvalues --    0.17847   0.18220   0.18370   0.18786   0.18874
 Alpha virt. eigenvalues --    0.19308   0.19506   0.19702   0.19800   0.19986
 Alpha virt. eigenvalues --    0.20104   0.20135   0.20424   0.20516   0.20669
 Alpha virt. eigenvalues --    0.21148   0.21174   0.21353   0.21648   0.21702
 Alpha virt. eigenvalues --    0.22175   0.22436   0.22623   0.22882   0.23015
 Alpha virt. eigenvalues --    0.23144   0.23245   0.23598   0.23775   0.24067
 Alpha virt. eigenvalues --    0.24139   0.24483   0.24571   0.24967   0.25120
 Alpha virt. eigenvalues --    0.25410   0.25787   0.26108   0.26188   0.26591
 Alpha virt. eigenvalues --    0.26892   0.27045   0.27322   0.27610   0.27761
 Alpha virt. eigenvalues --    0.27895   0.28026   0.28459   0.28620   0.28754
 Alpha virt. eigenvalues --    0.29185   0.29428   0.29686   0.30017   0.30284
 Alpha virt. eigenvalues --    0.30518   0.30690   0.30920   0.31072   0.31300
 Alpha virt. eigenvalues --    0.31441   0.31831   0.31992   0.32255   0.32298
 Alpha virt. eigenvalues --    0.32405   0.32758   0.33095   0.33383   0.33490
 Alpha virt. eigenvalues --    0.33588   0.33974   0.34458   0.34495   0.34665
 Alpha virt. eigenvalues --    0.35027   0.35135   0.35253   0.35513   0.35983
 Alpha virt. eigenvalues --    0.36169   0.36295   0.36647   0.36977   0.37246
 Alpha virt. eigenvalues --    0.37560   0.37707   0.37844   0.38182   0.38570
 Alpha virt. eigenvalues --    0.39103   0.39496   0.39673   0.39984   0.40297
 Alpha virt. eigenvalues --    0.40456   0.40751   0.41070   0.41521   0.41701
 Alpha virt. eigenvalues --    0.41922   0.42310   0.42381   0.42719   0.43165
 Alpha virt. eigenvalues --    0.43252   0.43718   0.44331   0.44730   0.45247
 Alpha virt. eigenvalues --    0.45706   0.46262   0.46602   0.47259   0.47479
 Alpha virt. eigenvalues --    0.48214   0.48743   0.49952   0.50599   0.50818
 Alpha virt. eigenvalues --    0.51537   0.52240   0.53159   0.53406   0.54915
 Alpha virt. eigenvalues --    0.55107   0.55596   0.56003   0.56322   0.56780
 Alpha virt. eigenvalues --    0.56994   0.58034   0.58224   0.58276   0.58993
 Alpha virt. eigenvalues --    0.59366   0.59470   0.60090   0.60144   0.60489
 Alpha virt. eigenvalues --    0.60982   0.61521   0.61851   0.62343   0.62570
 Alpha virt. eigenvalues --    0.62786   0.63326   0.63546   0.63743   0.63996
 Alpha virt. eigenvalues --    0.64213   0.64410   0.65619   0.65868   0.66010
 Alpha virt. eigenvalues --    0.66403   0.66907   0.67126   0.67721   0.67830
 Alpha virt. eigenvalues --    0.68459   0.69332   0.69960   0.70259   0.70557
 Alpha virt. eigenvalues --    0.70966   0.71512   0.71758   0.72011   0.72707
 Alpha virt. eigenvalues --    0.73420   0.73861   0.74542   0.74763   0.75208
 Alpha virt. eigenvalues --    0.75309   0.75840   0.76430   0.76573   0.77023
 Alpha virt. eigenvalues --    0.77347   0.78366   0.78539   0.78829   0.79541
 Alpha virt. eigenvalues --    0.79671   0.80256   0.80457   0.80999   0.81621
 Alpha virt. eigenvalues --    0.81665   0.82129   0.82559   0.82912   0.83331
 Alpha virt. eigenvalues --    0.84025   0.84068   0.84561   0.85103   0.85977
 Alpha virt. eigenvalues --    0.86332   0.87378   0.87885   0.88182   0.88756
 Alpha virt. eigenvalues --    0.88870   0.89157   0.89538   0.90408   0.90576
 Alpha virt. eigenvalues --    0.91742   0.91951   0.92505   0.92638   0.93270
 Alpha virt. eigenvalues --    0.93513   0.94180   0.94274   0.94739   0.95685
 Alpha virt. eigenvalues --    0.96056   0.97245   0.98520   0.98853   0.99848
 Alpha virt. eigenvalues --    1.00643   1.00819   1.01135   1.02395   1.03629
 Alpha virt. eigenvalues --    1.04142   1.04425   1.04955   1.05278   1.05955
 Alpha virt. eigenvalues --    1.06429   1.07221   1.07788   1.08247   1.09599
 Alpha virt. eigenvalues --    1.10416   1.10682   1.11340   1.11709   1.11932
 Alpha virt. eigenvalues --    1.12453   1.13208   1.13785   1.14542   1.15856
 Alpha virt. eigenvalues --    1.15901   1.16800   1.17142   1.18021   1.18643
 Alpha virt. eigenvalues --    1.19326   1.19906   1.20644   1.21243   1.21815
 Alpha virt. eigenvalues --    1.22516   1.23030   1.23515   1.24394   1.24578
 Alpha virt. eigenvalues --    1.25682   1.26142   1.27460   1.28769   1.29151
 Alpha virt. eigenvalues --    1.30313   1.31366   1.32450   1.33404   1.34241
 Alpha virt. eigenvalues --    1.34947   1.37013   1.37592   1.38349   1.38901
 Alpha virt. eigenvalues --    1.39590   1.40984   1.41866   1.42636   1.43609
 Alpha virt. eigenvalues --    1.45044   1.45820   1.46371   1.47308   1.48772
 Alpha virt. eigenvalues --    1.49630   1.50024   1.52083   1.52551   1.53707
 Alpha virt. eigenvalues --    1.54001   1.54718   1.55959   1.56729   1.57029
 Alpha virt. eigenvalues --    1.57792   1.59538   1.59931   1.60361   1.60641
 Alpha virt. eigenvalues --    1.61126   1.61538   1.62236   1.62725   1.63163
 Alpha virt. eigenvalues --    1.63638   1.64620   1.65364   1.66178   1.66312
 Alpha virt. eigenvalues --    1.66812   1.67009   1.67835   1.68273   1.69480
 Alpha virt. eigenvalues --    1.69686   1.70272   1.70800   1.71514   1.71609
 Alpha virt. eigenvalues --    1.72377   1.73059   1.73538   1.74087   1.74336
 Alpha virt. eigenvalues --    1.74679   1.74804   1.75320   1.76100   1.76828
 Alpha virt. eigenvalues --    1.78012   1.78166   1.78991   1.79785   1.80231
 Alpha virt. eigenvalues --    1.80589   1.80833   1.81715   1.82413   1.82959
 Alpha virt. eigenvalues --    1.83136   1.83904   1.84233   1.84728   1.85804
 Alpha virt. eigenvalues --    1.86449   1.87110   1.87558   1.88526   1.88635
 Alpha virt. eigenvalues --    1.89249   1.89983   1.90880   1.91037   1.91462
 Alpha virt. eigenvalues --    1.92238   1.93724   1.94548   1.94777   1.94993
 Alpha virt. eigenvalues --    1.95729   1.97132   1.97676   1.98238   1.98558
 Alpha virt. eigenvalues --    1.99778   2.00350   2.00875   2.01272   2.02329
 Alpha virt. eigenvalues --    2.02717   2.03061   2.03223   2.04120   2.04333
 Alpha virt. eigenvalues --    2.04969   2.05339   2.05659   2.06303   2.07002
 Alpha virt. eigenvalues --    2.07404   2.08176   2.08368   2.09092   2.10404
 Alpha virt. eigenvalues --    2.11693   2.12487   2.14635   2.15228   2.16009
 Alpha virt. eigenvalues --    2.16524   2.16843   2.17524   2.18809   2.19508
 Alpha virt. eigenvalues --    2.19569   2.20145   2.21529   2.22387   2.23152
 Alpha virt. eigenvalues --    2.24854   2.25908   2.27081   2.27788   2.29989
 Alpha virt. eigenvalues --    2.31037   2.32109   2.32454   2.33626   2.34605
 Alpha virt. eigenvalues --    2.35691   2.36259   2.37136   2.38025   2.38649
 Alpha virt. eigenvalues --    2.39478   2.40851   2.43147   2.43592   2.44335
 Alpha virt. eigenvalues --    2.46405   2.46714   2.47655   2.47836   2.49836
 Alpha virt. eigenvalues --    2.51201   2.51455   2.52555   2.54629   2.55529
 Alpha virt. eigenvalues --    2.55666   2.56792   2.57352   2.58170   2.59502
 Alpha virt. eigenvalues --    2.61422   2.62256   2.63017   2.64000   2.64900
 Alpha virt. eigenvalues --    2.67435   2.67894   2.68608   2.69749   2.70377
 Alpha virt. eigenvalues --    2.71059   2.71253   2.72279   2.73096   2.74750
 Alpha virt. eigenvalues --    2.75899   2.76226   2.76774   2.77316   2.77555
 Alpha virt. eigenvalues --    2.78067   2.78959   2.79361   2.79942   2.80307
 Alpha virt. eigenvalues --    2.80864   2.81648   2.81853   2.82503   2.82807
 Alpha virt. eigenvalues --    2.83692   2.84119   2.84367   2.84748   2.85961
 Alpha virt. eigenvalues --    2.86131   2.87249   2.87804   2.87997   2.89021
 Alpha virt. eigenvalues --    2.89934   2.90582   2.91136   2.92008   2.92615
 Alpha virt. eigenvalues --    2.93512   2.95642   2.95946   2.96174   2.96471
 Alpha virt. eigenvalues --    2.98109   2.99579   3.00023   3.01239   3.01866
 Alpha virt. eigenvalues --    3.02392   3.03017   3.04112   3.04207   3.04759
 Alpha virt. eigenvalues --    3.06505   3.06611   3.07742   3.07821   3.08670
 Alpha virt. eigenvalues --    3.09502   3.10948   3.11643   3.11790   3.13234
 Alpha virt. eigenvalues --    3.13819   3.15393   3.16494   3.17670   3.18987
 Alpha virt. eigenvalues --    3.20057   3.20232   3.21505   3.23863   3.24483
 Alpha virt. eigenvalues --    3.24833   3.25876   3.27035   3.27667   3.28663
 Alpha virt. eigenvalues --    3.30246   3.30260   3.31492   3.32891   3.33512
 Alpha virt. eigenvalues --    3.33744   3.36240   3.37911   3.38353   3.39949
 Alpha virt. eigenvalues --    3.41564   3.42558   3.44395   3.47095   3.47566
 Alpha virt. eigenvalues --    3.48322   3.48895   3.50790   3.52635   3.53304
 Alpha virt. eigenvalues --    3.55709   3.56665   3.62328   3.62912   3.64121
 Alpha virt. eigenvalues --    3.66400   3.68109   3.71452   3.71839   3.75728
 Alpha virt. eigenvalues --    3.77724   3.78946   3.80616   3.87896   3.89696
 Alpha virt. eigenvalues --    3.90134   3.97515   3.97928   4.00723   4.01178
 Alpha virt. eigenvalues --    4.02021   4.02995   4.04149   4.05833   4.08528
 Alpha virt. eigenvalues --    4.10012   4.11649   4.12002   4.12713   4.13187
 Alpha virt. eigenvalues --    4.14999   4.15878   4.16545   4.19893   4.23146
 Alpha virt. eigenvalues --    4.24337   4.25720   4.27270   4.31198   4.31671
 Alpha virt. eigenvalues --    4.33659   4.33739   4.37490   4.40125   4.43324
 Alpha virt. eigenvalues --    4.44873   4.51293   4.53133   4.57574   4.83216
 Alpha virt. eigenvalues --    4.86126   4.89750   4.91438   4.93224   5.00945
 Alpha virt. eigenvalues --    5.01044   5.23702   5.28745   5.33726   5.37197
 Alpha virt. eigenvalues --    5.42479   5.43384   5.44944   5.52091   5.59242
 Alpha virt. eigenvalues --    5.63429   5.68857   5.69406   5.77968   5.79261
 Alpha virt. eigenvalues --    5.88485   5.91757   6.01935   6.02328   7.64301
 Alpha virt. eigenvalues --    7.67255   7.69746   7.79721   8.02097  10.13511
 Alpha virt. eigenvalues --   10.18435  10.23642  10.32953  24.01034  24.04392
 Alpha virt. eigenvalues --   24.19392  24.20832  24.21497  24.23032  24.26970
 Alpha virt. eigenvalues --   24.29729  24.34976  24.35481  24.37966  24.40524
 Alpha virt. eigenvalues --   24.41879  24.53104  24.54232  24.54426  24.60088
 Alpha virt. eigenvalues --   24.64103  26.32644  26.61873  27.07757  33.09576
 Alpha virt. eigenvalues --   36.06113  36.11929  43.74170  43.77280  43.84240
 Alpha virt. eigenvalues --   50.53366  50.55454  50.55896  50.56294  50.60237
 Alpha virt. eigenvalues --   50.64649 185.59004 217.20990 982.38529
  Beta  occ. eigenvalues -- -325.41558-102.77711 -39.78451 -34.86310 -34.85772
  Beta  occ. eigenvalues --  -34.83396 -19.71565 -19.70985 -19.70478 -19.69411
  Beta  occ. eigenvalues --  -19.68523 -19.68122 -14.93562 -14.87916 -10.71158
  Beta  occ. eigenvalues --  -10.70145 -10.69808 -10.67625 -10.66982 -10.66177
  Beta  occ. eigenvalues --  -10.65460 -10.65156 -10.65049 -10.64772 -10.63322
  Beta  occ. eigenvalues --  -10.60898 -10.60746 -10.59592 -10.59578 -10.59493
  Beta  occ. eigenvalues --  -10.59469 -10.59317  -9.85345  -7.50477  -7.50024
  Beta  occ. eigenvalues --   -7.49982  -4.78242  -3.21734  -3.21167  -3.17765
  Beta  occ. eigenvalues --   -1.23083  -1.22397  -1.17821  -1.16799  -1.15211
  Beta  occ. eigenvalues --   -1.13892  -1.12995  -1.08712  -1.04583  -0.99989
  Beta  occ. eigenvalues --   -0.95589  -0.93264  -0.92980  -0.89110  -0.87900
  Beta  occ. eigenvalues --   -0.87290  -0.87065  -0.81660  -0.79923  -0.75978
  Beta  occ. eigenvalues --   -0.74661  -0.74248  -0.71969  -0.71357  -0.69648
  Beta  occ. eigenvalues --   -0.68277  -0.67512  -0.67285  -0.65190  -0.65000
  Beta  occ. eigenvalues --   -0.64304  -0.63585  -0.63046  -0.61780  -0.60971
  Beta  occ. eigenvalues --   -0.60713  -0.59547  -0.58826  -0.58472  -0.57498
  Beta  occ. eigenvalues --   -0.57103  -0.56599  -0.56246  -0.55845  -0.55293
  Beta  occ. eigenvalues --   -0.54777  -0.53911  -0.53731  -0.53421  -0.52980
  Beta  occ. eigenvalues --   -0.52111  -0.51422  -0.50487  -0.50178  -0.49562
  Beta  occ. eigenvalues --   -0.49023  -0.48894  -0.48055  -0.47902  -0.46913
  Beta  occ. eigenvalues --   -0.46557  -0.45839  -0.45348  -0.44562  -0.43866
  Beta  occ. eigenvalues --   -0.42855  -0.42690  -0.41989  -0.41665  -0.41256
  Beta  occ. eigenvalues --   -0.40847  -0.40450  -0.39295  -0.37284  -0.36494
  Beta  occ. eigenvalues --   -0.36158  -0.36024  -0.35444  -0.34703  -0.30921
  Beta  occ. eigenvalues --   -0.30388
  Beta virt. eigenvalues --   -0.18965  -0.12935  -0.00777  -0.00282  -0.00093
  Beta virt. eigenvalues --    0.00649   0.00918   0.01291   0.01325   0.01509
  Beta virt. eigenvalues --    0.01778   0.02097   0.02583   0.03060   0.03297
  Beta virt. eigenvalues --    0.03649   0.03808   0.04269   0.04517   0.04839
  Beta virt. eigenvalues --    0.05110   0.05477   0.05741   0.05814   0.06416
  Beta virt. eigenvalues --    0.06658   0.07035   0.07335   0.07919   0.08254
  Beta virt. eigenvalues --    0.08396   0.08815   0.09019   0.09332   0.09536
  Beta virt. eigenvalues --    0.09636   0.09837   0.10051   0.10647   0.10821
  Beta virt. eigenvalues --    0.11262   0.11495   0.11721   0.11877   0.12042
  Beta virt. eigenvalues --    0.12418   0.12519   0.12651   0.12748   0.12905
  Beta virt. eigenvalues --    0.13330   0.13420   0.13580   0.13709   0.13852
  Beta virt. eigenvalues --    0.14066   0.14181   0.14257   0.14495   0.14663
  Beta virt. eigenvalues --    0.14743   0.14948   0.15220   0.15418   0.15620
  Beta virt. eigenvalues --    0.15747   0.15887   0.16092   0.16271   0.16685
  Beta virt. eigenvalues --    0.16781   0.16976   0.17230   0.17379   0.17670
  Beta virt. eigenvalues --    0.17869   0.17879   0.18288   0.18409   0.18830
  Beta virt. eigenvalues --    0.18965   0.19395   0.19534   0.19761   0.19843
  Beta virt. eigenvalues --    0.20062   0.20143   0.20216   0.20476   0.20573
  Beta virt. eigenvalues --    0.20787   0.21213   0.21222   0.21477   0.21679
  Beta virt. eigenvalues --    0.21748   0.22410   0.22480   0.22715   0.22918
  Beta virt. eigenvalues --    0.23073   0.23184   0.23325   0.23658   0.23786
  Beta virt. eigenvalues --    0.24148   0.24208   0.24524   0.24620   0.24993
  Beta virt. eigenvalues --    0.25166   0.25425   0.25877   0.26138   0.26240
  Beta virt. eigenvalues --    0.26626   0.26907   0.27125   0.27348   0.27626
  Beta virt. eigenvalues --    0.27818   0.27927   0.28092   0.28511   0.28674
  Beta virt. eigenvalues --    0.28847   0.29325   0.29559   0.29731   0.30123
  Beta virt. eigenvalues --    0.30314   0.30582   0.30786   0.30953   0.31124
  Beta virt. eigenvalues --    0.31391   0.31499   0.31996   0.32073   0.32334
  Beta virt. eigenvalues --    0.32390   0.32491   0.32825   0.33166   0.33430
  Beta virt. eigenvalues --    0.33539   0.33683   0.34003   0.34483   0.34522
  Beta virt. eigenvalues --    0.34700   0.35126   0.35217   0.35376   0.35554
  Beta virt. eigenvalues --    0.36057   0.36217   0.36377   0.36683   0.36995
  Beta virt. eigenvalues --    0.37307   0.37609   0.37726   0.37889   0.38350
  Beta virt. eigenvalues --    0.38604   0.39119   0.39547   0.39735   0.40048
  Beta virt. eigenvalues --    0.40347   0.40470   0.40769   0.41089   0.41560
  Beta virt. eigenvalues --    0.41729   0.42028   0.42330   0.42451   0.42767
  Beta virt. eigenvalues --    0.43209   0.43324   0.43761   0.44353   0.44742
  Beta virt. eigenvalues --    0.45266   0.45723   0.46318   0.46660   0.47295
  Beta virt. eigenvalues --    0.47495   0.48268   0.48816   0.50013   0.50655
  Beta virt. eigenvalues --    0.50861   0.51557   0.52329   0.53303   0.53526
  Beta virt. eigenvalues --    0.54947   0.55182   0.55892   0.56146   0.56420
  Beta virt. eigenvalues --    0.56990   0.57092   0.58319   0.58439   0.59067
  Beta virt. eigenvalues --    0.59124   0.59565   0.59664   0.60164   0.60274
  Beta virt. eigenvalues --    0.60703   0.61002   0.61594   0.61875   0.62351
  Beta virt. eigenvalues --    0.62711   0.62801   0.63427   0.63709   0.63801
  Beta virt. eigenvalues --    0.64056   0.64383   0.64611   0.65651   0.65896
  Beta virt. eigenvalues --    0.66378   0.66650   0.67000   0.67170   0.67762
  Beta virt. eigenvalues --    0.67875   0.68507   0.69439   0.70144   0.70554
  Beta virt. eigenvalues --    0.70779   0.71056   0.71583   0.71831   0.72545
  Beta virt. eigenvalues --    0.72817   0.73522   0.74455   0.74658   0.74803
  Beta virt. eigenvalues --    0.75301   0.75375   0.75869   0.76482   0.76642
  Beta virt. eigenvalues --    0.77121   0.77377   0.78403   0.78590   0.78915
  Beta virt. eigenvalues --    0.79608   0.79716   0.80364   0.80475   0.81042
  Beta virt. eigenvalues --    0.81678   0.81715   0.82195   0.82637   0.82969
  Beta virt. eigenvalues --    0.83400   0.84046   0.84104   0.84645   0.85142
  Beta virt. eigenvalues --    0.86033   0.86347   0.87426   0.88019   0.88360
  Beta virt. eigenvalues --    0.88797   0.88885   0.89312   0.89806   0.90442
  Beta virt. eigenvalues --    0.90653   0.91753   0.91988   0.92546   0.92665
  Beta virt. eigenvalues --    0.93352   0.93526   0.94218   0.94286   0.94768
  Beta virt. eigenvalues --    0.95779   0.96173   0.97276   0.98574   0.99312
  Beta virt. eigenvalues --    0.99979   1.00759   1.00953   1.01321   1.02729
  Beta virt. eigenvalues --    1.04004   1.04411   1.04521   1.05246   1.05741
  Beta virt. eigenvalues --    1.06027   1.06827   1.07565   1.07937   1.08316
  Beta virt. eigenvalues --    1.09610   1.10467   1.10726   1.11544   1.11836
  Beta virt. eigenvalues --    1.12081   1.12757   1.13400   1.13979   1.14948
  Beta virt. eigenvalues --    1.15974   1.16172   1.16809   1.17472   1.18264
  Beta virt. eigenvalues --    1.18817   1.19533   1.19963   1.20671   1.21388
  Beta virt. eigenvalues --    1.21842   1.22630   1.23051   1.23692   1.24479
  Beta virt. eigenvalues --    1.24726   1.25772   1.26303   1.27510   1.28815
  Beta virt. eigenvalues --    1.29205   1.30355   1.31414   1.32527   1.33466
  Beta virt. eigenvalues --    1.34261   1.35189   1.37056   1.37674   1.38366
  Beta virt. eigenvalues --    1.38918   1.39676   1.41067   1.41979   1.42736
  Beta virt. eigenvalues --    1.43627   1.45212   1.45844   1.46472   1.47522
  Beta virt. eigenvalues --    1.48903   1.49702   1.50091   1.52199   1.52585
  Beta virt. eigenvalues --    1.53830   1.54110   1.54857   1.56086   1.56904
  Beta virt. eigenvalues --    1.57328   1.57907   1.59564   1.60269   1.60461
  Beta virt. eigenvalues --    1.60841   1.61144   1.61796   1.62430   1.62920
  Beta virt. eigenvalues --    1.63439   1.63830   1.64674   1.65558   1.66203
  Beta virt. eigenvalues --    1.66538   1.66849   1.67071   1.67898   1.68347
  Beta virt. eigenvalues --    1.69660   1.69783   1.70360   1.71101   1.71614
  Beta virt. eigenvalues --    1.71727   1.72417   1.73175   1.73580   1.74191
  Beta virt. eigenvalues --    1.74378   1.74811   1.74886   1.75427   1.76132
  Beta virt. eigenvalues --    1.76938   1.78058   1.78241   1.79110   1.79961
  Beta virt. eigenvalues --    1.80317   1.80737   1.81022   1.81932   1.82515
  Beta virt. eigenvalues --    1.82999   1.83214   1.84028   1.84249   1.84750
  Beta virt. eigenvalues --    1.85883   1.86477   1.87147   1.87587   1.88545
  Beta virt. eigenvalues --    1.88733   1.89267   1.90024   1.90930   1.91202
  Beta virt. eigenvalues --    1.91489   1.92403   1.93766   1.94721   1.95022
  Beta virt. eigenvalues --    1.95585   1.95749   1.97271   1.97916   1.98569
  Beta virt. eigenvalues --    1.98663   1.99935   2.00395   2.01036   2.01365
  Beta virt. eigenvalues --    2.02382   2.02804   2.03093   2.03510   2.04156
  Beta virt. eigenvalues --    2.04395   2.05175   2.05685   2.05861   2.06308
  Beta virt. eigenvalues --    2.07264   2.07449   2.08330   2.08419   2.09104
  Beta virt. eigenvalues --    2.10530   2.11805   2.12509   2.14647   2.15327
  Beta virt. eigenvalues --    2.16123   2.16711   2.16969   2.17554   2.18895
  Beta virt. eigenvalues --    2.19554   2.19633   2.20189   2.21837   2.22557
  Beta virt. eigenvalues --    2.23369   2.24922   2.25925   2.27102   2.27940
  Beta virt. eigenvalues --    2.30116   2.31185   2.32252   2.32537   2.33701
  Beta virt. eigenvalues --    2.34841   2.35875   2.36344   2.37187   2.38053
  Beta virt. eigenvalues --    2.39143   2.39750   2.40887   2.43163   2.43625
  Beta virt. eigenvalues --    2.44619   2.46428   2.46722   2.47671   2.48126
  Beta virt. eigenvalues --    2.50045   2.51270   2.51740   2.52594   2.54632
  Beta virt. eigenvalues --    2.55519   2.55662   2.56794   2.57360   2.58190
  Beta virt. eigenvalues --    2.59503   2.61445   2.62285   2.63043   2.64121
  Beta virt. eigenvalues --    2.64914   2.67482   2.67929   2.68694   2.69774
  Beta virt. eigenvalues --    2.70435   2.71137   2.71274   2.72466   2.73307
  Beta virt. eigenvalues --    2.74875   2.75939   2.76352   2.77031   2.77361
  Beta virt. eigenvalues --    2.77920   2.78190   2.79121   2.79497   2.79994
  Beta virt. eigenvalues --    2.80338   2.80945   2.81659   2.81925   2.82577
  Beta virt. eigenvalues --    2.82846   2.83696   2.84148   2.84390   2.84772
  Beta virt. eigenvalues --    2.85964   2.86226   2.87261   2.87805   2.88014
  Beta virt. eigenvalues --    2.89171   2.90116   2.90651   2.91327   2.92180
  Beta virt. eigenvalues --    2.93494   2.94079   2.95661   2.96014   2.96439
  Beta virt. eigenvalues --    2.96783   2.98115   2.99691   3.00316   3.01258
  Beta virt. eigenvalues --    3.02034   3.02520   3.03349   3.04163   3.04336
  Beta virt. eigenvalues --    3.04842   3.06601   3.06700   3.07824   3.08154
  Beta virt. eigenvalues --    3.08684   3.09633   3.10993   3.11658   3.11849
  Beta virt. eigenvalues --    3.13264   3.13860   3.15514   3.16647   3.18423
  Beta virt. eigenvalues --    3.19056   3.20092   3.20271   3.21549   3.23905
  Beta virt. eigenvalues --    3.24563   3.24867   3.25901   3.27125   3.27738
  Beta virt. eigenvalues --    3.28833   3.30294   3.30396   3.31531   3.32995
  Beta virt. eigenvalues --    3.33537   3.33775   3.36301   3.37927   3.38398
  Beta virt. eigenvalues --    3.40105   3.41903   3.42613   3.44413   3.47125
  Beta virt. eigenvalues --    3.47590   3.48343   3.49032   3.50860   3.52682
  Beta virt. eigenvalues --    3.53305   3.55716   3.56716   3.62385   3.62915
  Beta virt. eigenvalues --    3.64142   3.66401   3.68265   3.71681   3.71844
  Beta virt. eigenvalues --    3.75732   3.77814   3.79110   3.80616   3.87897
  Beta virt. eigenvalues --    3.89696   3.90136   3.97518   3.98067   4.00717
  Beta virt. eigenvalues --    4.01182   4.02027   4.03026   4.04108   4.05824
  Beta virt. eigenvalues --    4.08499   4.10005   4.11767   4.11969   4.12748
  Beta virt. eigenvalues --    4.13733   4.15002   4.15873   4.16545   4.19893
  Beta virt. eigenvalues --    4.23145   4.24573   4.25838   4.27736   4.31198
  Beta virt. eigenvalues --    4.31671   4.33672   4.33739   4.37470   4.40151
  Beta virt. eigenvalues --    4.43327   4.45305   4.51369   4.53151   4.57598
  Beta virt. eigenvalues --    4.83216   4.86126   4.89754   4.92141   4.93224
  Beta virt. eigenvalues --    5.00963   5.01064   5.23702   5.28747   5.33858
  Beta virt. eigenvalues --    5.37239   5.42481   5.43420   5.45043   5.52124
  Beta virt. eigenvalues --    5.59245   5.63509   5.68857   5.69407   5.77973
  Beta virt. eigenvalues --    5.79309   5.88485   5.91757   6.01951   6.02358
  Beta virt. eigenvalues --    7.64268   7.67223   7.69725   7.79661   8.01939
  Beta virt. eigenvalues --   10.13506  10.18398  10.23594  10.32892  24.01262
  Beta virt. eigenvalues --   24.04393  24.19396  24.20837  24.21502  24.23160
  Beta virt. eigenvalues --   24.27026  24.30088  24.34976  24.35889  24.38058
  Beta virt. eigenvalues --   24.40524  24.41879  24.53104  24.54232  24.54442
  Beta virt. eigenvalues --   24.60111  24.64103  26.32646  26.61875  27.07768
  Beta virt. eigenvalues --   33.09527  36.06113  36.11931  43.74136  43.77243
  Beta virt. eigenvalues --   43.84193  50.53369  50.55454  50.55901  50.56342
  Beta virt. eigenvalues --   50.60257  50.64673 185.58987 217.20993 982.38525
          Condensed to atoms (all electrons):
          Atomic-Atomic Spin Densities.
 Mulliken charges and spin densities:
               1          2
     1  C   -0.521890  -0.039187
     2  C   -0.202175   0.010722
     3  C    1.884697   0.475215
     4  C   -0.373043   0.053677
     5  C   -0.340922  -0.082817
     6  C   -0.164900   0.550972
     7  C   -1.397455   0.030046
     8  C   -1.330059   0.006539
     9  H    0.254263  -0.000957
    10  H    0.306713   0.031433
    11  H    0.257458  -0.005838
    12  H    0.282149  -0.026819
    13  H    0.282559  -0.001641
    14  H    0.244184  -0.009452
    15  H    0.280390   0.001434
    16  H    0.220157   0.000000
    17  C   -0.444614  -0.000002
    18  C   -0.320385   0.000032
    19  C   -0.357416   0.000008
    20  H    0.181944  -0.000044
    21  H    0.211279   0.000002
    22  H    0.206454  -0.000001
    23  H    0.370800   0.000002
    24  H    0.367398   0.000003
    25  C    1.064186   0.000052
    26  C   -0.421530  -0.000012
    27  N   -0.092661   0.000029
    28  C   -0.748161   0.000035
    29  C    0.024915  -0.000058
    30  H    0.219772   0.000000
    31  H    0.190004   0.000404
    32  C   -0.596324   0.000368
    33  H    0.211784   0.000005
    34  H    0.209021  -0.000010
    35  C   -0.491157  -0.000617
    36  O   -0.352823   0.000066
    37  H    0.343373  -0.000032
    38  H    0.292386   0.000007
    39  O   -0.018203   0.004451
    40  Cu  -0.147555  -0.014926
    41  Cl  -0.353244   0.004497
    42  O   -0.482209  -0.000059
    43  O   -0.628547  -0.000026
    44  H    0.373968  -0.000008
    45  C    0.340196   0.002091
    46  O   -0.258823   0.003607
    47  O   -0.063459   0.011893
    48  H    0.309171   0.001184
    49  N    0.454690   0.001255
    50  H    0.328835  -0.000009
    51  H    0.398969  -0.005798
    52  H    0.257053  -0.001193
    53  H    0.305828  -0.000013
    54  H    0.325489   0.000020
    55  H    0.370676  -0.000011
    56  H    0.320289   0.000001
    57  H    0.416503  -0.000517
 Sum of Mulliken charges =   2.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C   -0.239331  -0.040828
     2  C    0.055283   0.004884
     3  C    1.884697   0.475215
     4  C   -0.128859   0.044224
     5  C   -0.060531  -0.081384
     6  C    0.117249   0.524153
     7  C   -0.836478   0.060522
     8  C   -0.931090   0.000741
    17  C   -0.224457  -0.000001
    18  C   -0.109106   0.000033
    19  C   -0.150962   0.000008
    25  C    1.064186   0.000052
    26  C   -0.201758  -0.000011
    27  N    1.019506   0.000026
    28  C   -0.357195  -0.000018
    29  C    0.236699  -0.000053
    32  C   -0.303938   0.000375
    35  C   -0.301153  -0.000214
    36  O   -0.009450   0.000034
    39  O   -0.018203   0.004451
    40  Cu  -0.147555  -0.014926
    41  Cl  -0.353244   0.004497
    42  O    0.143907  -0.000071
    43  O    0.067618  -0.000018
    45  C    0.597249   0.000898
    46  O    0.050348   0.004790
    47  O   -0.063459   0.011893
    49  N    1.200028   0.000728
 APT charges:
               1
     1  C   -0.238861
     2  C   -0.169268
     3  C    0.844910
     4  C   -0.067356
     5  C   -0.319300
     6  C    0.520504
     7  C   -0.318020
     8  C    0.493017
     9  H    0.012309
    10  H    0.063400
    11  H    0.115806
    12  H    0.110430
    13  H    0.111531
    14  H    0.118007
    15  H    0.113308
    16  H    0.050277
    17  C   -0.034010
    18  C   -0.112566
    19  C   -0.066715
    20  H   -0.009247
    21  H    0.055167
    22  H    0.055463
    23  H    0.307993
    24  H    0.326525
    25  C    0.048754
    26  C   -0.034148
    27  N   -0.505008
    28  C    0.083958
    29  C   -0.106040
    30  H    0.050771
    31  H   -0.046187
    32  C    0.363549
    33  H    0.054407
    34  H    0.028545
    35  C    1.286222
    36  O   -1.063223
    37  H    0.372569
    38  H    0.007360
    39  O   -1.224807
    40  Cu   1.811840
    41  Cl  -0.707589
    42  O   -0.750610
    43  O   -0.850475
    44  H    0.353342
    45  C    1.324300
    46  O   -1.035833
    47  O   -1.193052
    48  H    0.365678
    49  N   -0.668489
    50  H    0.226045
    51  H    0.015529
    52  H   -0.118245
    53  H    0.357032
    54  H    0.354073
    55  H    0.479935
    56  H    0.367288
    57  H    0.389208
 Sum of APT charges =   2.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C   -0.127330
     2  C   -0.053462
     3  C    0.844910
     4  C    0.050650
     5  C   -0.205992
     6  C    0.630934
     7  C   -0.242311
     8  C    0.508546
    17  C    0.016267
    18  C   -0.057400
    19  C   -0.011253
    25  C    0.048754
    26  C    0.016623
    27  N    0.482852
    28  C    0.103256
    29  C   -0.051633
    32  C    0.370909
    35  C    1.240035
    36  O   -0.690654
    39  O   -1.224807
    40  Cu   1.811840
    41  Cl  -0.707589
    42  O   -0.026290
    43  O   -0.016467
    45  C    1.206055
    46  O   -0.670155
    47  O   -1.193052
    49  N   -0.053236
 Electronic spatial extent (au):  <R**2>=          19137.8891
 Charge=              2.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=            -12.7257    Y=              6.1396    Z=            -15.9767  Tot=             21.3282
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            117.5589   YY=           -127.4846   ZZ=           -170.7488
   XY=             44.2945   XZ=              4.9645   YZ=             -4.0805
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            177.7837   YY=            -67.2598   ZZ=           -110.5240
   XY=             44.2945   XZ=              4.9645   YZ=             -4.0805
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=           -973.2666  YYY=             59.8823  ZZZ=            -45.0707  XYY=            -31.8459
  XXY=              7.8722  XXZ=           -151.8794  XZZ=            -19.5892  YZZ=             33.3223
  YYZ=            -55.4563  XYZ=            -22.5166
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -7881.6387 YYYY=          -1600.8944 ZZZZ=          -1673.9170 XXXY=           1652.5336
 XXXZ=            260.7425 YYYX=            406.4802 YYYZ=           -153.9451 ZZZX=           -154.7646
 ZZZY=            -63.5903 XXYY=          -3010.1998 XXZZ=          -3641.6959 YYZZ=           -507.8305
 XXYZ=            288.5053 YYXZ=            -17.8523 ZZXY=             32.4379
 N-N= 3.585584310127D+03 E-N=-1.509135104992D+04  KE= 3.358211949099D+03
  Exact polarizability: 544.910  21.588 326.412   3.475  17.841 341.186
 Approx polarizability: 418.066  12.077 300.824  -2.554  18.937 316.196
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.01382     -15.53624      -5.54372      -5.18233
     2  C(13)             -0.00590      -6.63649      -2.36806      -2.21369
     3  C(13)              0.02652      29.81020      10.63702       9.94361
     4  C(13)             -0.00093      -1.05038      -0.37480      -0.35037
     5  C(13)             -0.01807     -20.31535      -7.24902      -6.77647
     6  C(13)              0.03284      36.91436      13.17196      12.31331
     7  C(13)             -0.01545     -17.36696      -6.19696      -5.79299
     8  C(13)              0.01745      19.61642       6.99962       6.54333
     9  H(1)               0.00011       0.48873       0.17439       0.16302
    10  H(1)               0.01551      69.31222      24.73232      23.12007
    11  H(1)              -0.00140      -6.27325      -2.23845      -2.09253
    12  H(1)              -0.00752     -33.59798     -11.98859     -11.20708
    13  H(1)              -0.00019      -0.85921      -0.30659      -0.28660
    14  H(1)              -0.00218      -9.74093      -3.47581      -3.24922
    15  H(1)               0.00051       2.26985       0.80994       0.75714
    16  H(1)               0.00000       0.00027       0.00010       0.00009
    17  C(13)              0.00000      -0.00058      -0.00021      -0.00019
    18  C(13)              0.00000       0.00006       0.00002       0.00002
    19  C(13)              0.00000       0.00087       0.00031       0.00029
    20  H(1)               0.00000       0.00664       0.00237       0.00221
    21  H(1)               0.00000      -0.00017      -0.00006      -0.00006
    22  H(1)               0.00000      -0.00062      -0.00022      -0.00021
    23  H(1)               0.00000      -0.00158      -0.00056      -0.00053
    24  H(1)               0.00000       0.01258       0.00449       0.00420
    25  C(13)              0.00000       0.00520       0.00185       0.00173
    26  C(13)              0.00000      -0.00084      -0.00030      -0.00028
    27  N(14)             -0.00002      -0.00494      -0.00176      -0.00165
    28  C(13)             -0.00002      -0.01696      -0.00605      -0.00566
    29  C(13)              0.00000       0.00031       0.00011       0.00010
    30  H(1)               0.00000       0.00057       0.00020       0.00019
    31  H(1)               0.00016       0.70614       0.25197       0.23554
    32  C(13)              0.00023       0.25583       0.09129       0.08534
    33  H(1)               0.00000      -0.00074      -0.00027      -0.00025
    34  H(1)               0.00000      -0.00059      -0.00021      -0.00020
    35  C(13)             -0.00031      -0.34303      -0.12240      -0.11442
    36  O(17)             -0.00003       0.01595       0.00569       0.00532
    37  H(1)               0.00000      -0.00852      -0.00304      -0.00284
    38  H(1)              -0.00001      -0.03774      -0.01347      -0.01259
    39  O(17)             -0.00140       0.84971       0.30320       0.28343
    40  Cu(63)             0.00006       0.07033       0.02510       0.02346
    41  Cl(35)            -0.00141      -0.61644      -0.21996      -0.20562
    42  O(17)             -0.00009       0.05487       0.01958       0.01830
    43  O(17)              0.00000      -0.00091      -0.00033      -0.00030
    44  H(1)               0.00000       0.00220       0.00079       0.00074
    45  C(13)             -0.00075      -0.84178      -0.30037      -0.28079
    46  O(17)              0.02381     -14.43459      -5.15062      -4.81486
    47  O(17)              0.00032      -0.19190      -0.06848      -0.06401
    48  H(1)               0.00023       1.04271       0.37206       0.34781
    49  N(14)             -0.00114      -0.36680      -0.13088      -0.12235
    50  H(1)              -0.00003      -0.11438      -0.04081      -0.03815
    51  H(1)              -0.00048      -2.13253      -0.76094      -0.71134
    52  H(1)               0.00000      -0.01951      -0.00696      -0.00651
    53  H(1)               0.00000       0.00138       0.00049       0.00046
    54  H(1)               0.00000      -0.00056      -0.00020      -0.00019
    55  H(1)               0.00000       0.00000       0.00000       0.00000
    56  H(1)               0.00000      -0.01668      -0.00595      -0.00556
    57  H(1)               0.00000       0.01085       0.00387       0.00362
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom       -0.001194      0.004201     -0.003007
     2   Atom       -0.030738     -0.032772      0.063510
     3   Atom       -0.207108     -0.230890      0.437998
     4   Atom       -0.059645     -0.054743      0.114388
     5   Atom        0.022309      0.022240     -0.044549
     6   Atom       -0.210801     -0.244178      0.454979
     7   Atom       -0.005628     -0.014164      0.019792
     8   Atom        0.008360     -0.023951      0.015591
     9   Atom        0.000477      0.003934     -0.004411
    10   Atom        0.003353     -0.004542      0.001190
    11   Atom       -0.008502      0.013125     -0.004623
    12   Atom        0.026184     -0.020736     -0.005448
    13   Atom       -0.003591      0.007909     -0.004317
    14   Atom       -0.002666      0.006296     -0.003629
    15   Atom       -0.000860      0.005218     -0.004358
    16   Atom        0.000094     -0.000048     -0.000046
    17   Atom        0.000117     -0.000060     -0.000057
    18   Atom        0.000150     -0.000076     -0.000074
    19   Atom        0.000107     -0.000051     -0.000056
    20   Atom        0.000264     -0.000155     -0.000109
    21   Atom        0.000144     -0.000077     -0.000067
    22   Atom        0.000090     -0.000044     -0.000045
    23   Atom        0.000205     -0.000091     -0.000115
    24   Atom        0.000198     -0.000093     -0.000105
    25   Atom        0.000215     -0.000105     -0.000110
    26   Atom        0.000142     -0.000071     -0.000071
    27   Atom        0.000267     -0.000109     -0.000158
    28   Atom        0.000300     -0.000153     -0.000147
    29   Atom        0.000192     -0.000096     -0.000095
    30   Atom        0.000125     -0.000061     -0.000064
    31   Atom        0.000319     -0.000170     -0.000150
    32   Atom        0.000745     -0.000349     -0.000395
    33   Atom        0.000237     -0.000115     -0.000122
    34   Atom        0.000349     -0.000183     -0.000166
    35   Atom        0.000552     -0.000268     -0.000284
    36   Atom        0.000465     -0.000141     -0.000324
    37   Atom        0.000492     -0.000197     -0.000295
    38   Atom        0.000382     -0.000218     -0.000164
    39   Atom       -0.004412     -0.008483      0.012896
    40   Atom       -0.031927      0.075365     -0.043437
    41   Atom       -0.003377     -0.015439      0.018815
    42   Atom        0.001081     -0.000446     -0.000635
    43   Atom        0.000407      0.000209     -0.000616
    44   Atom        0.000226     -0.000087     -0.000139
    45   Atom        0.001133     -0.002653      0.001520
    46   Atom        0.010676     -0.036628      0.025952
    47   Atom       -0.005726     -0.028569      0.034294
    48   Atom       -0.001527     -0.003757      0.005285
    49   Atom        0.007963     -0.004495     -0.003468
    50   Atom        0.003024     -0.001703     -0.001322
    51   Atom        0.004021      0.000488     -0.004509
    52   Atom        0.000268     -0.000313      0.000045
    53   Atom        0.000797     -0.000306     -0.000491
    54   Atom        0.000184      0.000369     -0.000554
    55   Atom        0.000467     -0.000009     -0.000459
    56   Atom        0.000814     -0.000367     -0.000447
    57   Atom        0.001889     -0.000294     -0.001595
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.000307      0.001129      0.001142
     2   Atom       -0.010757      0.029888     -0.018457
     3   Atom       -0.028696      0.172761     -0.118340
     4   Atom       -0.012182      0.047451     -0.034897
     5   Atom        0.000697     -0.019758      0.012209
     6   Atom       -0.029202      0.188204     -0.127998
     7   Atom        0.006466      0.004507     -0.003562
     8   Atom       -0.006567      0.034201     -0.008925
     9   Atom        0.006536     -0.000805     -0.000344
    10   Atom        0.002745     -0.007714      0.000947
    11   Atom       -0.005841     -0.000185      0.004676
    12   Atom        0.027402     -0.003190     -0.010073
    13   Atom       -0.006232     -0.001618      0.004081
    14   Atom       -0.013968     -0.003304      0.005798
    15   Atom       -0.005540     -0.002284      0.003562
    16   Atom        0.000000      0.000015      0.000000
    17   Atom       -0.000005      0.000012      0.000002
    18   Atom        0.000003      0.000025     -0.000004
    19   Atom       -0.000014     -0.000002     -0.000006
    20   Atom        0.000027      0.000086      0.000000
    21   Atom        0.000014      0.000040      0.000002
    22   Atom       -0.000015     -0.000004      0.000000
    23   Atom        0.000106      0.000032      0.000012
    24   Atom        0.000065     -0.000013     -0.000002
    25   Atom       -0.000023      0.000023      0.000001
    26   Atom       -0.000029     -0.000013      0.000006
    27   Atom        0.000142      0.000002     -0.000001
    28   Atom       -0.000004      0.000062      0.000000
    29   Atom       -0.000033     -0.000011     -0.000004
    30   Atom       -0.000035     -0.000025      0.000005
    31   Atom        0.000182      0.000166      0.000063
    32   Atom       -0.000099     -0.000093      0.000039
    33   Atom       -0.000056     -0.000032      0.000007
    34   Atom       -0.000062      0.000091     -0.000020
    35   Atom        0.000141     -0.000028     -0.000016
    36   Atom        0.000419     -0.000058     -0.000132
    37   Atom        0.000290     -0.000118     -0.000084
    38   Atom        0.000052     -0.000086      0.000014
    39   Atom       -0.004656     -0.012083      0.006831
    40   Atom        0.024417     -0.008996      0.012486
    41   Atom       -0.000166      0.018528     -0.000031
    42   Atom       -0.000699      0.000204     -0.000070
    43   Atom        0.000982      0.000053      0.000082
    44   Atom        0.000135     -0.000022     -0.000015
    45   Atom        0.001363      0.002763      0.003075
    46   Atom       -0.006293      0.055283     -0.008340
    47   Atom        0.003544     -0.015206      0.006679
    48   Atom       -0.000630      0.000865      0.002258
    49   Atom        0.001607      0.002617      0.000289
    50   Atom        0.000113     -0.000777      0.000043
    51   Atom       -0.003766      0.001921     -0.001654
    52   Atom        0.002060      0.002303      0.002012
    53   Atom       -0.000742      0.000356     -0.000194
    54   Atom        0.000834     -0.000082     -0.000092
    55   Atom        0.000645      0.000007      0.000019
    56   Atom       -0.000365      0.000112     -0.000093
    57   Atom        0.002147      0.000052      0.000035
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0037    -0.490    -0.175    -0.164 -0.4024 -0.1163  0.9081
     1 C(13)  Bbb    -0.0008    -0.103    -0.037    -0.034  0.9114 -0.1449  0.3853
              Bcc     0.0044     0.593     0.212     0.198  0.0867  0.9826  0.1643
 
              Baa    -0.0433    -5.816    -2.075    -1.940  0.7913  0.5999 -0.1177
     2 C(13)  Bbb    -0.0328    -4.402    -1.571    -1.468 -0.5424  0.7778  0.3174
              Bcc     0.0761    10.217     3.646     3.408  0.2820 -0.1873  0.9410
 
              Baa    -0.2518   -33.791   -12.057   -11.271 -0.5285  0.8047  0.2704
     3 C(13)  Bbb    -0.2498   -33.518   -11.960   -11.181  0.8143  0.5705 -0.1064
              Bcc     0.5016    67.309    24.018    22.452  0.2399 -0.1640  0.9568
 
              Baa    -0.0727    -9.750    -3.479    -3.252  0.9428  0.2753 -0.1878
     4 C(13)  Bbb    -0.0610    -8.189    -2.922    -2.732 -0.2256  0.9420  0.2484
              Bcc     0.1337    17.939     6.401     5.984  0.2453 -0.1919  0.9503
 
              Baa    -0.0519    -6.962    -2.484    -2.322  0.2554 -0.1595  0.9536
     5 C(13)  Bbb     0.0229     3.068     1.095     1.023  0.4821  0.8759  0.0173
              Bcc     0.0290     3.894     1.390     1.299  0.8380 -0.4553 -0.3006
 
              Baa    -0.2687   -36.055   -12.865   -12.027 -0.4015  0.8782  0.2598
     6 C(13)  Bbb    -0.2581   -34.640   -12.361   -11.555  0.8811  0.4478 -0.1522
              Bcc     0.5268    70.695    25.226    23.581  0.2500 -0.1678  0.9536
 
              Baa    -0.0184    -2.466    -0.880    -0.823 -0.4863  0.8628  0.1379
     7 C(13)  Bbb    -0.0024    -0.317    -0.113    -0.106  0.8607  0.5003 -0.0946
              Bcc     0.0207     2.784     0.993     0.928  0.1507 -0.0727  0.9859
 
              Baa    -0.0260    -3.484    -1.243    -1.162 -0.1192  0.9461  0.3012
     8 C(13)  Bbb    -0.0221    -2.964    -1.058    -0.989  0.7422  0.2864 -0.6058
              Bcc     0.0481     6.449     2.301     2.151  0.6595 -0.1514  0.7363
 
              Baa    -0.0049    -2.633    -0.940    -0.878  0.6142 -0.4268  0.6638
     9 H(1)   Bbb    -0.0041    -2.174    -0.776    -0.725 -0.5001  0.4401  0.7458
              Bcc     0.0090     4.807     1.715     1.604  0.6105  0.7900 -0.0568
 
              Baa    -0.0076    -4.077    -1.455    -1.360 -0.5406  0.6441 -0.5412
    10 H(1)   Bbb    -0.0026    -1.369    -0.488    -0.457  0.3582  0.7583  0.5447
              Bcc     0.0102     5.446     1.943     1.817  0.7612  0.1005 -0.6407
 
              Baa    -0.0102    -5.430    -1.938    -1.811  0.9399  0.2759 -0.2010
    11 H(1)   Bbb    -0.0055    -2.913    -1.040    -0.972  0.2514 -0.1611  0.9544
              Bcc     0.0156     8.344     2.977     2.783 -0.2310  0.9476  0.2208
 
              Baa    -0.0354   -18.906    -6.746    -6.306 -0.3815  0.8878  0.2576
    12 H(1)   Bbb    -0.0045    -2.400    -0.856    -0.801  0.2502 -0.1692  0.9533
              Bcc     0.0399    21.305     7.602     7.107  0.8899  0.4281 -0.1576
 
              Baa    -0.0063    -3.387    -1.208    -1.130  0.8841  0.4352 -0.1701
    13 H(1)   Bbb    -0.0055    -2.925    -1.044    -0.976  0.2646 -0.1663  0.9499
              Bcc     0.0118     6.312     2.252     2.105 -0.3851  0.8849  0.2622
 
              Baa    -0.0129    -6.897    -2.461    -2.301  0.7914  0.6038 -0.0953
    14 H(1)   Bbb    -0.0055    -2.961    -1.056    -0.988  0.2478 -0.1743  0.9530
              Bcc     0.0185     9.858     3.517     3.288 -0.5589  0.7778  0.2876
 
              Baa    -0.0056    -3.008    -1.073    -1.003  0.2279 -0.1966  0.9536
    15 H(1)   Bbb    -0.0041    -2.201    -0.786    -0.734  0.8410  0.5333 -0.0911
              Bcc     0.0098     5.209     1.859     1.738 -0.4907  0.8228  0.2869
 
              Baa     0.0000    -0.026    -0.009    -0.009  0.0038  0.9999 -0.0107
    16 H(1)   Bbb     0.0000    -0.025    -0.009    -0.008 -0.1060  0.0111  0.9943
              Bcc     0.0001     0.051     0.018     0.017  0.9944 -0.0027  0.1061
 
              Baa    -0.0001    -0.008    -0.003    -0.003  0.0564  0.8765 -0.4781
    17 C(13)  Bbb    -0.0001    -0.008    -0.003    -0.003 -0.0497  0.4807  0.8755
              Bcc     0.0001     0.016     0.006     0.005  0.9972 -0.0256  0.0707
 
              Baa    -0.0001    -0.011    -0.004    -0.004 -0.0844  0.7204  0.6884
    18 C(13)  Bbb    -0.0001    -0.010    -0.003    -0.003 -0.0690 -0.6935  0.7172
              Bcc     0.0002     0.020     0.007     0.007  0.9940  0.0130  0.1082
 
              Baa    -0.0001    -0.008    -0.003    -0.003  0.0609  0.6055  0.7935
    19 C(13)  Bbb     0.0000    -0.006    -0.002    -0.002  0.0619  0.7912 -0.6085
              Bcc     0.0001     0.015     0.005     0.005  0.9962 -0.0862 -0.0107
 
              Baa    -0.0002    -0.084    -0.030    -0.028 -0.0970  0.9813  0.1661
    20 H(1)   Bbb    -0.0001    -0.067    -0.024    -0.022 -0.1996 -0.1827  0.9627
              Bcc     0.0003     0.152     0.054     0.051  0.9751  0.0602  0.2136
 
              Baa    -0.0001    -0.042    -0.015    -0.014 -0.0821  0.9920  0.0964
    21 H(1)   Bbb    -0.0001    -0.040    -0.014    -0.013 -0.1733 -0.1094  0.9788
              Bcc     0.0002     0.081     0.029     0.027  0.9814  0.0637  0.1809
 
              Baa     0.0000    -0.025    -0.009    -0.008  0.1098  0.8812  0.4598
    22 H(1)   Bbb     0.0000    -0.024    -0.009    -0.008 -0.0240 -0.4601  0.8875
              Bcc     0.0001     0.049     0.017     0.016  0.9937 -0.1085 -0.0294
 
              Baa    -0.0001    -0.067    -0.024    -0.022 -0.2796  0.9372 -0.2084
    23 H(1)   Bbb    -0.0001    -0.063    -0.022    -0.021 -0.1516  0.1713  0.9735
              Bcc     0.0002     0.129     0.046     0.043  0.9481  0.3038  0.0942
 
              Baa    -0.0001    -0.057    -0.020    -0.019 -0.1974  0.8128 -0.5481
    24 H(1)   Bbb    -0.0001    -0.056    -0.020    -0.019 -0.0801  0.5439  0.8353
              Bcc     0.0002     0.113     0.040     0.038  0.9770  0.2088 -0.0423
 
              Baa    -0.0001    -0.015    -0.005    -0.005 -0.0913 -0.3738  0.9230
    25 C(13)  Bbb    -0.0001    -0.014    -0.005    -0.005  0.0397  0.9248  0.3784
              Bcc     0.0002     0.029     0.010     0.010  0.9950 -0.0712  0.0696
 
              Baa    -0.0001    -0.010    -0.004    -0.003  0.0720  0.8085 -0.5840
    26 C(13)  Bbb    -0.0001    -0.009    -0.003    -0.003  0.1277  0.5733  0.8094
              Bcc     0.0001     0.020     0.007     0.007  0.9892 -0.1329 -0.0620
 
              Baa    -0.0002    -0.006    -0.002    -0.002 -0.1398  0.4036  0.9042
    27 N(14)  Bbb    -0.0002    -0.006    -0.002    -0.002 -0.2860  0.8578 -0.4271
              Bcc     0.0003     0.012     0.004     0.004  0.9480  0.3183  0.0045
 
              Baa    -0.0002    -0.021    -0.007    -0.007 -0.1313 -0.2884  0.9485
    28 C(13)  Bbb    -0.0002    -0.021    -0.007    -0.007 -0.0316  0.9575  0.2867
              Bcc     0.0003     0.041     0.015     0.014  0.9908 -0.0077  0.1348
 
              Baa    -0.0001    -0.014    -0.005    -0.005  0.1125  0.8200  0.5611
    29 C(13)  Bbb    -0.0001    -0.012    -0.004    -0.004 -0.0326 -0.5614  0.8269
              Bcc     0.0002     0.026     0.009     0.009  0.9931 -0.1113 -0.0365
 
              Baa    -0.0001    -0.036    -0.013    -0.012  0.0862  0.8434 -0.5303
    30 H(1)   Bbb    -0.0001    -0.036    -0.013    -0.012  0.2006  0.5067  0.8384
              Bcc     0.0001     0.072     0.026     0.024  0.9759 -0.1786 -0.1256
 
              Baa    -0.0002    -0.124    -0.044    -0.041 -0.2369  0.9406 -0.2431
    31 H(1)   Bbb    -0.0002    -0.108    -0.038    -0.036 -0.3479  0.1516  0.9252
              Bcc     0.0004     0.231     0.083     0.077  0.9071  0.3037  0.2913
 
              Baa    -0.0004    -0.056    -0.020    -0.019  0.0334 -0.4510  0.8919
    32 C(13)  Bbb    -0.0003    -0.046    -0.016    -0.015  0.1188  0.8878  0.4446
              Bcc     0.0008     0.102     0.036     0.034  0.9924 -0.0911 -0.0832
 
              Baa    -0.0001    -0.067    -0.024    -0.023 -0.0309 -0.6398  0.7679
    33 H(1)   Bbb    -0.0001    -0.065    -0.023    -0.022  0.1751  0.7530  0.6343
              Bcc     0.0002     0.133     0.047     0.044  0.9841 -0.1541 -0.0888
 
              Baa    -0.0002    -0.105    -0.037    -0.035  0.0093  0.8514  0.5244
    34 H(1)   Bbb    -0.0002    -0.094    -0.034    -0.031 -0.2060 -0.5116  0.8342
              Bcc     0.0004     0.199     0.071     0.066  0.9785 -0.1158  0.1707
 
              Baa    -0.0003    -0.040    -0.014    -0.013 -0.1127  0.7977  0.5925
    35 C(13)  Bbb    -0.0003    -0.037    -0.013    -0.012  0.1261 -0.5800  0.8048
              Bcc     0.0006     0.077     0.028     0.026  0.9856  0.1655 -0.0352
 
              Baa    -0.0004     0.032     0.011     0.011 -0.2794  0.6926  0.6650
    36 O(17)  Bbb    -0.0003     0.018     0.007     0.006  0.3827 -0.5549  0.7387
              Bcc     0.0007    -0.050    -0.018    -0.017  0.8806  0.4609 -0.1100
 
              Baa    -0.0003    -0.186    -0.066    -0.062 -0.1147  0.6411  0.7588
    37 H(1)   Bbb    -0.0003    -0.145    -0.052    -0.048 -0.3584  0.6857 -0.6335
              Bcc     0.0006     0.330     0.118     0.110  0.9265  0.3446 -0.1511
 
              Baa    -0.0002    -0.123    -0.044    -0.041 -0.1282  0.9251 -0.3574
    38 H(1)   Bbb    -0.0002    -0.090    -0.032    -0.030  0.1096  0.3714  0.9220
              Bcc     0.0004     0.213     0.076     0.071  0.9857  0.0791 -0.1490
 
              Baa    -0.0117     0.844     0.301     0.282  0.6959  0.7030  0.1468
    39 O(17)  Bbb    -0.0097     0.702     0.250     0.234 -0.5612  0.6598 -0.4997
              Bcc     0.0214    -1.546    -0.552    -0.516 -0.4481  0.2653  0.8537
 
              Baa    -0.0527    -7.460    -2.662    -2.488  0.5668 -0.1863  0.8025
    40 Cu(63) Bbb    -0.0288    -4.081    -1.456    -1.361  0.7983 -0.1163 -0.5909
              Bcc     0.0815    11.541     4.118     3.850  0.2034  0.9756  0.0828
 
              Baa    -0.0154    -0.809    -0.289    -0.270  0.0725  0.9966 -0.0383
    41 Cl(35) Bbb    -0.0139    -0.726    -0.259    -0.242  0.8670 -0.0819 -0.4916
              Bcc     0.0293     1.534     0.547     0.512  0.4931 -0.0024  0.8700
 
              Baa    -0.0007     0.052     0.019     0.017  0.3721  0.9180 -0.1368
    42 O(17)  Bbb    -0.0007     0.048     0.017     0.016 -0.0486  0.1665  0.9848
              Bcc     0.0014    -0.100    -0.036    -0.033  0.9269 -0.3599  0.1066
 
              Baa    -0.0007     0.050     0.018     0.017 -0.6164  0.7061 -0.3486
    43 O(17)  Bbb    -0.0006     0.044     0.016     0.015 -0.2684  0.2278  0.9360
              Bcc     0.0013    -0.094    -0.034    -0.031  0.7403  0.6705  0.0491
 
              Baa    -0.0001    -0.078    -0.028    -0.026 -0.1749  0.6052  0.7766
    44 H(1)   Bbb    -0.0001    -0.071    -0.025    -0.024 -0.3084  0.7154 -0.6270
              Bcc     0.0003     0.148     0.053     0.049  0.9351  0.3491 -0.0615
 
              Baa    -0.0043    -0.575    -0.205    -0.192  0.0215  0.8792 -0.4760
    45 C(13)  Bbb    -0.0011    -0.147    -0.053    -0.049  0.8093 -0.2949 -0.5080
              Bcc     0.0054     0.722     0.258     0.241  0.5870  0.3743  0.7179
 
              Baa    -0.0383     2.770     0.988     0.924 -0.4690  0.7292  0.4983
    46 O(17)  Bbb    -0.0368     2.664     0.951     0.889  0.5940  0.6780 -0.4331
              Bcc     0.0751    -5.434    -1.939    -1.813  0.6536 -0.0929  0.7511
 
              Baa    -0.0305     2.206     0.787     0.736 -0.2317  0.9606 -0.1534
    47 O(17)  Bbb    -0.0093     0.675     0.241     0.225  0.9219  0.2671  0.2805
              Bcc     0.0398    -2.881    -1.028    -0.961 -0.3104  0.0765  0.9475
 
              Baa    -0.0045    -2.408    -0.859    -0.803  0.2661  0.9339 -0.2387
    48 H(1)   Bbb    -0.0014    -0.731    -0.261    -0.244  0.9593 -0.2808 -0.0294
              Bcc     0.0059     3.139     1.120     1.047  0.0944  0.2211  0.9707
 
              Baa    -0.0047    -0.181    -0.065    -0.060 -0.1382  0.9885  0.0617
    49 N(14)  Bbb    -0.0040    -0.156    -0.056    -0.052 -0.2009 -0.0889  0.9756
              Bcc     0.0087     0.337     0.120     0.112  0.9698  0.1224  0.2109
 
              Baa    -0.0017    -0.917    -0.327    -0.306 -0.0591  0.9737 -0.2201
    50 H(1)   Bbb    -0.0014    -0.769    -0.275    -0.257  0.1613  0.2269  0.9605
              Bcc     0.0032     1.687     0.602     0.563  0.9851  0.0213 -0.1705
 
              Baa    -0.0051    -2.720    -0.970    -0.907 -0.1190  0.2073  0.9710
    51 H(1)   Bbb    -0.0019    -0.996    -0.355    -0.332  0.5603  0.8214 -0.1067
              Bcc     0.0070     3.716     1.326     1.239  0.8197 -0.5314  0.2139
 
              Baa    -0.0022    -1.157    -0.413    -0.386 -0.3738 -0.4589  0.8060
    52 H(1)   Bbb    -0.0021    -1.122    -0.400    -0.374 -0.6978  0.7116  0.0816
              Bcc     0.0043     2.279     0.813     0.760  0.6110  0.5320  0.5862
 
              Baa    -0.0007    -0.363    -0.130    -0.121  0.4194  0.8983  0.1309
    53 H(1)   Bbb    -0.0006    -0.311    -0.111    -0.104 -0.2596 -0.0195  0.9655
              Bcc     0.0013     0.674     0.240     0.225  0.8699 -0.4389  0.2251
 
              Baa    -0.0006    -0.300    -0.107    -0.100 -0.1534  0.2318  0.9606
    54 H(1)   Bbb    -0.0006    -0.300    -0.107    -0.100  0.7307 -0.6278  0.2682
              Bcc     0.0011     0.600     0.214     0.200  0.6652  0.7431 -0.0731
 
              Baa    -0.0005    -0.251    -0.090    -0.084  0.3922 -0.5778  0.7158
    55 H(1)   Bbb    -0.0004    -0.238    -0.085    -0.080 -0.4164  0.5824  0.6982
              Bcc     0.0009     0.489     0.175     0.163  0.8202  0.5719  0.0122
 
              Baa    -0.0005    -0.279    -0.100    -0.093  0.1419  0.7267  0.6722
    56 H(1)   Bbb    -0.0004    -0.217    -0.077    -0.072 -0.2556 -0.6291  0.7341
              Bcc     0.0009     0.497     0.177     0.166  0.9563 -0.2760  0.0964
 
              Baa    -0.0016    -0.860    -0.307    -0.287 -0.5149  0.8432 -0.1547
    57 H(1)   Bbb    -0.0016    -0.851    -0.304    -0.284 -0.0918  0.1252  0.9879
              Bcc     0.0032     1.711     0.611     0.571  0.8523  0.5228  0.0130
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Mon May 17 01:17:46 2021, MaxMem=  4294967296 cpu:        45.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     257
 Leave Link  701 at Mon May 17 01:18:31 2021, MaxMem=  4294967296 cpu:       725.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon May 17 01:18:31 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon May 17 01:41:26 2021, MaxMem=  4294967296 cpu:     21851.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-5.00667472D+00 2.41550278D+00-6.28570268D+00
 Polarizability= 5.44909560D+02 2.15875015D+01 3.26412227D+02
                 3.47454514D+00 1.78409092D+01 3.41186085D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000011171   -0.000012804   -0.000019915
      2        6           0.000015884    0.000018057    0.000013173
      3        6           0.000000262    0.000004486   -0.000026313
      4        6          -0.000003399   -0.000011133    0.000025754
      5        6           0.000006139    0.000012288   -0.000027101
      6        6          -0.000016173    0.000004851    0.000025174
      7        6           0.000001238   -0.000045139    0.000038776
      8        6           0.000001529    0.000025471    0.000008699
      9        1          -0.000007641    0.000026190    0.000001987
     10        1           0.000032462   -0.000011489   -0.000004267
     11        1           0.000001289   -0.000004991   -0.000001003
     12        1           0.000002021    0.000004002   -0.000004582
     13        1           0.000003525    0.000010990   -0.000009456
     14        1           0.000013260    0.000033463    0.000012748
     15        1          -0.000003997    0.000001748    0.000002947
     16        1          -0.000000778   -0.000003559    0.000004275
     17        6          -0.000002137    0.000000376   -0.000002763
     18        6          -0.000064550    0.000047693   -0.000043154
     19        6           0.000002553   -0.000005272    0.000010193
     20        1           0.000003609   -0.000049445    0.000060975
     21        1           0.000016430    0.000016493    0.000005779
     22        1          -0.000000709   -0.000004172    0.000004440
     23        1           0.000048818    0.000033868   -0.000007245
     24        1          -0.000007673   -0.000022643   -0.000012891
     25        6          -0.000013228   -0.000009576    0.000012652
     26        6           0.000002096   -0.000012001    0.000004768
     27        7           0.000041391   -0.000005908    0.000049842
     28        6          -0.000005922   -0.000018708   -0.000007649
     29        6           0.000007858    0.000000342    0.000021120
     30        1          -0.000000898   -0.000002638    0.000003154
     31        1          -0.000013804    0.000022049    0.000010105
     32        6           0.000018617   -0.000026795   -0.000026104
     33        1           0.000000732   -0.000001198    0.000008186
     34        1          -0.000004405    0.000001466    0.000005072
     35        6           0.000000662   -0.000039875   -0.000038322
     36        8          -0.000002189   -0.000010109    0.000018123
     37        1          -0.000015433   -0.000003395   -0.000018123
     38        1          -0.000005735    0.000004891   -0.000029204
     39        8           0.000019568    0.000029480    0.000004230
     40       29           0.000014649   -0.000054523    0.000010267
     41       17           0.000005764    0.000011731   -0.000007789
     42        8          -0.000015833    0.000000788    0.000003258
     43        8          -0.000013071    0.000020106    0.000041659
     44        1          -0.000015905   -0.000018349    0.000005785
     45        6          -0.000052268    0.000045940    0.000043257
     46        8           0.000001552    0.000005420    0.000006601
     47        8           0.000019502    0.000012948   -0.000004302
     48        1           0.000010968    0.000005852   -0.000023970
     49        7          -0.000026349   -0.000071535   -0.000079604
     50        1          -0.000010664    0.000048199    0.000018089
     51        1          -0.000031485   -0.000006638   -0.000029431
     52        1           0.000003762   -0.000024539   -0.000014999
     53        1           0.000004191    0.000000869   -0.000000016
     54        1           0.000022400   -0.000001530    0.000003742
     55        1          -0.000006316    0.000017551   -0.000014481
     56        1           0.000004409   -0.000007382    0.000007025
     57        1           0.000002248    0.000017736   -0.000039170
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000079604 RMS     0.000021979
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon May 17 01:41:27 2021, MaxMem=  4294967296 cpu:         9.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000133419 RMS     0.000021123
 Search for a local minimum.
 Step number   1 out of a maximum of  342
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .21123D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---    0.00022   0.00028   0.00063   0.00081   0.00219
     Eigenvalues ---    0.00240   0.00258   0.00313   0.00321   0.00339
     Eigenvalues ---    0.00391   0.00410   0.00421   0.00470   0.00545
     Eigenvalues ---    0.00586   0.00712   0.00780   0.01003   0.01068
     Eigenvalues ---    0.01114   0.01200   0.01245   0.01623   0.01670
     Eigenvalues ---    0.01778   0.01789   0.01888   0.01919   0.01955
     Eigenvalues ---    0.02198   0.02259   0.02297   0.02346   0.02472
     Eigenvalues ---    0.02580   0.02622   0.02699   0.02730   0.02863
     Eigenvalues ---    0.03000   0.03100   0.03112   0.03114   0.03146
     Eigenvalues ---    0.03354   0.03686   0.03923   0.04205   0.04374
     Eigenvalues ---    0.04483   0.04550   0.04690   0.04759   0.04870
     Eigenvalues ---    0.04944   0.05108   0.05221   0.05445   0.05932
     Eigenvalues ---    0.06097   0.06138   0.06521   0.06744   0.06915
     Eigenvalues ---    0.07471   0.07910   0.08012   0.08194   0.08500
     Eigenvalues ---    0.08791   0.09140   0.09640   0.09868   0.10532
     Eigenvalues ---    0.10872   0.11333   0.11782   0.11838   0.11982
     Eigenvalues ---    0.12052   0.12214   0.12300   0.12629   0.12922
     Eigenvalues ---    0.12958   0.13101   0.13319   0.13393   0.13469
     Eigenvalues ---    0.14092   0.14253   0.14500   0.15031   0.15793
     Eigenvalues ---    0.16150   0.16700   0.17395   0.18427   0.19030
     Eigenvalues ---    0.19293   0.19830   0.20202   0.20320   0.20338
     Eigenvalues ---    0.20474   0.20514   0.20638   0.20906   0.21106
     Eigenvalues ---    0.21420   0.22318   0.25013   0.27568   0.27917
     Eigenvalues ---    0.28505   0.28982   0.29343   0.30861   0.31467
     Eigenvalues ---    0.31549   0.32356   0.32986   0.33317   0.34125
     Eigenvalues ---    0.34386   0.34524   0.34556   0.35512   0.35966
     Eigenvalues ---    0.36117   0.36432   0.36630   0.37374   0.37717
     Eigenvalues ---    0.37782   0.37818   0.37937   0.37988   0.38431
     Eigenvalues ---    0.38479   0.38586   0.38637   0.38674   0.41224
     Eigenvalues ---    0.43590   0.43760   0.44310   0.45324   0.45503
     Eigenvalues ---    0.45788   0.45911   0.46312   0.47237   0.48200
     Eigenvalues ---    0.49846   0.49977   0.52774   0.53788   0.55425
     Eigenvalues ---    0.57021   0.57294   0.57723   0.57913   0.58362
 RFO step:  Lambda=-4.82545796D-06 EMin= 2.16236403D-04
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00952536 RMS(Int)=  0.00003451
 Iteration  2 RMS(Cart)=  0.00005343 RMS(Int)=  0.00000088
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000088
 ITry= 1 IFail=0 DXMaxC= 5.59D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.56251   0.00000   0.00000   0.00001   0.00001   2.56252
    R2        2.67490   0.00000   0.00000   0.00010   0.00010   2.67500
    R3        2.03031   0.00000   0.00000   0.00001   0.00001   2.03032
    R4        2.68919  -0.00002   0.00000  -0.00016  -0.00016   2.68903
    R5        2.03087  -0.00001   0.00000  -0.00002  -0.00002   2.03085
    R6        2.70393  -0.00003   0.00000   0.00010   0.00010   2.70403
    R7        2.80530  -0.00004   0.00000  -0.00004  -0.00004   2.80526
    R8        2.56112  -0.00001   0.00000   0.00001   0.00001   2.56112
    R9        2.03154  -0.00001   0.00000  -0.00004  -0.00004   2.03149
   R10        2.66667   0.00001   0.00000  -0.00012  -0.00012   2.66655
   R11        2.02986   0.00000   0.00000   0.00000   0.00000   2.02987
   R12        2.03265   0.00000   0.00000   0.00000   0.00000   2.03265
   R13        2.89969  -0.00008   0.00000  -0.00034  -0.00034   2.89935
   R14        2.04733   0.00003   0.00000   0.00006   0.00006   2.04739
   R15        2.06006   0.00001   0.00000   0.00011   0.00011   2.06017
   R16        2.86408   0.00001   0.00000   0.00001   0.00001   2.86409
   R17        2.77268  -0.00001   0.00000  -0.00003  -0.00003   2.77265
   R18        2.04657   0.00001   0.00000   0.00000   0.00000   2.04657
   R19        2.03407   0.00000   0.00000   0.00000   0.00000   2.03407
   R20        2.62142   0.00000   0.00000   0.00008   0.00008   2.62150
   R21        2.61438   0.00000   0.00000  -0.00006  -0.00006   2.61432
   R22        2.03628   0.00001   0.00000   0.00007   0.00007   2.03636
   R23        2.62462  -0.00004   0.00000  -0.00005  -0.00005   2.62457
   R24        2.03391   0.00000   0.00000  -0.00001  -0.00001   2.03391
   R25        2.62102   0.00000   0.00000   0.00002   0.00002   2.62104
   R26        2.05250   0.00004   0.00000   0.00000   0.00000   2.05251
   R27        1.91823   0.00002   0.00000   0.00011   0.00011   1.91834
   R28        1.91676   0.00000   0.00000   0.00011   0.00011   1.91687
   R29        2.84936  -0.00006   0.00000  -0.00033  -0.00033   2.84903
   R30        2.63058  -0.00002   0.00000  -0.00003  -0.00003   2.63055
   R31        2.61413   0.00001   0.00000  -0.00002  -0.00002   2.61410
   R32        2.03417   0.00000   0.00000   0.00000   0.00000   2.03417
   R33        2.83272   0.00003   0.00000   0.00006   0.00006   2.83278
   R34        1.91884  -0.00001   0.00000  -0.00019  -0.00019   1.91865
   R35        2.87413   0.00001   0.00000   0.00039   0.00039   2.87453
   R36        2.04660   0.00000   0.00000  -0.00015  -0.00015   2.04644
   R37        2.03667   0.00000   0.00000   0.00003   0.00003   2.03670
   R38        2.05547   0.00002   0.00000   0.00005   0.00005   2.05552
   R39        2.89796   0.00002   0.00000  -0.00015  -0.00015   2.89781
   R40        2.04886   0.00002   0.00000   0.00012   0.00012   2.04898
   R41        2.68689   0.00001   0.00000  -0.00015  -0.00015   2.68674
   R42        2.55730  -0.00002   0.00000  -0.00002  -0.00002   2.55729
   R43        1.80887   0.00002   0.00000   0.00001   0.00001   1.80888
   R44        3.68459   0.00001   0.00000   0.00001   0.00001   3.68460
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   R46        4.11389   0.00000   0.00000   0.00015   0.00015   4.11404
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   R48        3.40162   0.00000   0.00000   0.00013   0.00013   3.40174
   R49        3.62654   0.00005   0.00000   0.00057   0.00057   3.62711
   R50        1.80187   0.00000   0.00000   0.00003   0.00003   1.80189
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   R52        1.79990  -0.00001   0.00000  -0.00002  -0.00002   1.79988
   R53        1.81625  -0.00001   0.00000   0.00002   0.00002   1.81628
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    A5        2.11181   0.00001   0.00000   0.00004   0.00004   2.11185
    A6        2.07490   0.00001   0.00000   0.00007   0.00007   2.07497
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   A10        2.09937   0.00001   0.00000   0.00011   0.00011   2.09948
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   A13        2.08397  -0.00001   0.00000  -0.00008  -0.00008   2.08389
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   A21        1.87453   0.00003   0.00000   0.00002   0.00002   1.87455
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   A28        1.82000   0.00001   0.00000   0.00002   0.00002   1.82003
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   A38        2.08792   0.00000   0.00000  -0.00003  -0.00003   2.08789
   A39        2.09703   0.00000   0.00000   0.00004   0.00004   2.09707
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   A41        2.07079   0.00001   0.00000  -0.00004  -0.00004   2.07075
   A42        2.10152   0.00006   0.00000  -0.00018  -0.00019   2.10133
   A43        2.09694  -0.00001   0.00000   0.00002   0.00002   2.09695
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   A47        1.95386   0.00009   0.00000   0.00035   0.00035   1.95421
   A48        1.87180  -0.00001   0.00000  -0.00073  -0.00073   1.87106
   A49        1.94483  -0.00004   0.00000  -0.00039  -0.00039   1.94444
   A50        1.89526   0.00002   0.00000   0.00019   0.00019   1.89545
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   A54        1.86195  -0.00003   0.00000   0.00002   0.00002   1.86197
   A55        1.97851  -0.00013   0.00000  -0.00125  -0.00125   1.97726
   A56        1.92743   0.00006   0.00000   0.00008   0.00008   1.92751
   A57        1.85535   0.00006   0.00000  -0.00024  -0.00024   1.85510
   A58        2.10709   0.00000   0.00000   0.00003   0.00003   2.10712
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   A60        2.08582   0.00001   0.00000   0.00020   0.00020   2.08601
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   A62        1.87737   0.00004   0.00000  -0.00051  -0.00051   1.87686
   A63        1.84421  -0.00001   0.00000  -0.00023  -0.00023   1.84398
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   A72        1.96360  -0.00001   0.00000   0.00006   0.00006   1.96365
   A73        1.88984   0.00002   0.00000   0.00011   0.00011   1.88995
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   A87        1.85124  -0.00001   0.00000  -0.00023  -0.00023   1.85102
   A88        1.86377  -0.00001   0.00000  -0.00026  -0.00026   1.86352
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   A94        1.93091   0.00001   0.00000   0.00008   0.00008   1.93099
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   D73        0.00334   0.00000   0.00000  -0.00004  -0.00004   0.00330
   D74       -0.25306  -0.00004   0.00000  -0.02204  -0.02204  -0.27510
   D75        1.89670  -0.00007   0.00000  -0.02125  -0.02125   1.87545
   D76       -2.30676  -0.00004   0.00000  -0.02234  -0.02234  -2.32910
   D77        2.89292  -0.00002   0.00000  -0.01970  -0.01970   2.87322
   D78       -1.24051  -0.00005   0.00000  -0.01891  -0.01891  -1.25941
   D79        0.83922  -0.00002   0.00000  -0.02000  -0.02000   0.81922
   D80       -0.00401   0.00001   0.00000   0.00014   0.00014  -0.00387
   D81        3.12707   0.00001   0.00000  -0.00004  -0.00004   3.12702
   D82        3.13329  -0.00001   0.00000  -0.00215  -0.00215   3.13114
   D83       -0.01881  -0.00001   0.00000  -0.00234  -0.00234  -0.02115
   D84        0.00054  -0.00001   0.00000  -0.00035  -0.00035   0.00020
   D85       -3.13056   0.00000   0.00000  -0.00016  -0.00016  -3.13072
   D86        3.13671   0.00000   0.00000  -0.00028  -0.00028   3.13644
   D87        0.00561   0.00000   0.00000  -0.00009  -0.00009   0.00552
   D88       -0.98763   0.00001   0.00000  -0.01552  -0.01552  -1.00315
   D89        1.18901   0.00001   0.00000  -0.01501  -0.01501   1.17400
   D90       -3.07643   0.00001   0.00000  -0.01475  -0.01475  -3.09118
   D91        1.11333   0.00002   0.00000  -0.01514  -0.01514   1.09819
   D92       -2.99321   0.00002   0.00000  -0.01463  -0.01463  -3.00784
   D93       -0.97547   0.00002   0.00000  -0.01437  -0.01437  -0.98984
   D94       -3.06693   0.00000   0.00000  -0.01499  -0.01499  -3.08192
   D95       -0.89029  -0.00001   0.00000  -0.01448  -0.01448  -0.90477
   D96        1.12746  -0.00001   0.00000  -0.01422  -0.01422   1.11324
   D97        1.10058   0.00001   0.00000  -0.00082  -0.00082   1.09976
   D98       -1.01277  -0.00001   0.00000  -0.00077  -0.00077  -1.01354
   D99        3.13630  -0.00002   0.00000  -0.00130  -0.00130   3.13500
   D100      -1.05687   0.00007   0.00000  -0.00122  -0.00122  -1.05809
   D101       3.11297   0.00005   0.00000  -0.00118  -0.00118   3.11179
   D102       0.97885   0.00004   0.00000  -0.00171  -0.00171   0.97715
   D103       3.10567   0.00003   0.00000  -0.00039  -0.00039   3.10528
   D104       0.99233   0.00001   0.00000  -0.00035  -0.00035   0.99198
   D105      -1.14179   0.00000   0.00000  -0.00087  -0.00087  -1.14266
   D106      -1.07767   0.00001   0.00000   0.00529   0.00529  -1.07238
   D107       0.90314  -0.00001   0.00000   0.00482   0.00482   0.90795
   D108       3.03914   0.00001   0.00000   0.00533   0.00533   3.04447
   D109       1.06360  -0.00003   0.00000   0.00572   0.00572   1.06932
   D110       3.04441  -0.00005   0.00000   0.00524   0.00524   3.04965
   D111      -1.10277  -0.00003   0.00000   0.00575   0.00575  -1.09701
   D112      -3.06393   0.00001   0.00000   0.00556   0.00556  -3.05837
   D113      -1.08312  -0.00001   0.00000   0.00508   0.00508  -1.07804
   D114       1.05289   0.00001   0.00000   0.00559   0.00559   1.05848
   D115      -3.01004   0.00001   0.00000  -0.00011  -0.00011  -3.01015
   D116      -1.07485   0.00003   0.00000   0.00050   0.00050  -1.07435
   D117       1.23438   0.00002   0.00000   0.00055   0.00055   1.23494
   D118      -3.11361   0.00004   0.00000   0.00116   0.00116  -3.11245
   D119      -0.85542   0.00000   0.00000  -0.00033  -0.00033  -0.85575
   D120       1.07978   0.00002   0.00000   0.00028   0.00028   1.08006
   D121       0.46875  -0.00002   0.00000  -0.00204  -0.00204   0.46671
   D122       2.59397  -0.00004   0.00000  -0.00232  -0.00232   2.59165
   D123      -1.59579   0.00001   0.00000  -0.00174  -0.00173  -1.59753
   D124      -0.95258  -0.00002   0.00000   0.00371   0.00371  -0.94887
   D125       1.07845   0.00000   0.00000   0.00388   0.00388   1.08233
   D126      -1.09088   0.00001   0.00000   0.00286   0.00286  -1.08802
   D127      -2.91250   0.00000   0.00000   0.00419   0.00419  -2.90831
   D128       1.90095  -0.00001   0.00000   0.00238   0.00238   1.90333
   D129       1.73629  -0.00001   0.00000   0.00355   0.00355   1.73984
   D130       2.51032  -0.00002   0.00000   0.00216   0.00216   2.51248
   D131       0.38396  -0.00001   0.00000   0.00127   0.00127   0.38523
   D132       0.91431   0.00001   0.00000   0.00103   0.00103   0.91534
   D133      -1.21205   0.00001   0.00000   0.00014   0.00014  -1.21191
   D134      -0.69674   0.00000   0.00000   0.00185   0.00184  -0.69490
   D135      -2.82310   0.00001   0.00000   0.00095   0.00095  -2.82214
   D136      -2.19585   0.00000   0.00000   0.00151   0.00152  -2.19433
   D137       1.96098   0.00001   0.00000   0.00062   0.00063   1.96160
   D138       2.82781  -0.00001   0.00000   0.00112   0.00112   2.82893
   D139      -1.62581  -0.00001   0.00000  -0.00036  -0.00036  -1.62617
   D140      -0.16145   0.00000   0.00000   0.00153   0.00153  -0.15991
   D141       2.75831   0.00001   0.00000  -0.00019  -0.00019   2.75812
   D142       0.63030   0.00000   0.00000  -0.00072  -0.00072   0.62959
   D143      -1.39628   0.00000   0.00000  -0.00047  -0.00046  -1.39674
   D144       1.32755   0.00000   0.00000  -0.00348  -0.00348   1.32407
   D145      -0.80045  -0.00001   0.00000  -0.00401  -0.00401  -0.80446
   D146      -2.82704  -0.00001   0.00000  -0.00376  -0.00375  -2.83079
   D147      -0.32461  -0.00001   0.00000  -0.00162  -0.00162  -0.32623
   D148      -2.45261  -0.00002   0.00000  -0.00214  -0.00214  -2.45476
   D149       1.80399  -0.00002   0.00000  -0.00189  -0.00189   1.80210
   D150      -2.30739  -0.00001   0.00000  -0.00530  -0.00530  -2.31269
   D151       0.04103  -0.00002   0.00000  -0.00547  -0.00548   0.03556
   D152       2.87626  -0.00001   0.00000   0.00569   0.00569   2.88194
   D153       0.76341   0.00000   0.00000   0.00592   0.00591   0.76933
   D154      -2.84599   0.00000   0.00000   0.00118   0.00118  -2.84481
   D155       1.38885   0.00001   0.00000   0.00119   0.00119   1.39003
   D156      -0.74137   0.00000   0.00000   0.00105   0.00105  -0.74032
   D157       0.59272  -0.00001   0.00000  -0.00104  -0.00104   0.59168
   D158       2.63627   0.00000   0.00000  -0.00105  -0.00105   2.63522
   D159      -1.52331   0.00001   0.00000  -0.00094  -0.00094  -1.52425
   D160       2.31784  -0.00002   0.00000  -0.00431  -0.00431   2.31353
   D161       0.24829   0.00000   0.00000  -0.00343  -0.00343   0.24485
   D162      -1.75590  -0.00001   0.00000  -0.00377  -0.00377  -1.75967
         Item               Value     Threshold  Converged?
 Maximum Force            0.000133     0.000450     YES
 RMS     Force            0.000021     0.000300     YES
 Maximum Displacement     0.055915     0.001800     NO 
 RMS     Displacement     0.009530     0.001200     NO 
 Predicted change in Energy=-2.425822D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon May 17 01:41:27 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
 Stoichiometry    C18H29ClCuN2O6(2+,2)
 Framework group  C1[X(C18H29ClCuN2O6)]
 Deg. of freedom   165
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.34D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -7.518363    0.048511   -0.380073
      2          6           0       -6.308347    0.619933   -0.599507
      3          6           0       -5.205415   -0.179468   -1.011036
      4          6           0       -5.388089   -1.585753   -1.202094
      5          6           0       -6.599003   -2.153754   -0.983307
      6          6           0       -7.677889   -1.345677   -0.565990
      7          6           0       -3.883301    0.438641   -1.282387
      8          6           0       -2.784656   -0.081863   -0.346418
      9          1           0       -3.950188    1.518039   -1.217207
     10          1           0       -3.606030    0.179988   -2.304517
     11          1           0       -6.162263    1.676017   -0.464301
     12          1           0       -8.639396   -1.794721   -0.390350
     13          1           0       -8.359626    0.638276   -0.065770
     14          1           0       -4.555285   -2.180403   -1.531482
     15          1           0       -6.749701   -3.207582   -1.126674
     16          1           0        8.590168   -0.467306    0.750460
     17          6           0        7.711604   -0.779195    0.212456
     18          6           0        6.465167   -0.309090    0.599532
     19          6           0        7.823506   -1.648790   -0.857674
     20          1           0        4.009393    0.259511    1.322128
     21          1           0        6.387712    0.358857    1.441588
     22          1           0        8.789369   -2.016561   -1.158123
     23          1           0        4.435126    2.469952    0.142894
     24          1           0        5.193052    1.772929   -1.128991
     25          6           0        5.317165   -0.700053   -0.077356
     26          6           0        6.683052   -2.049224   -1.537946
     27          7           0        4.283741    2.025684   -0.757230
     28          6           0        3.961713   -0.181003    0.330476
     29          6           0        5.441489   -1.578374   -1.150124
     30          1           0        6.760958   -2.731679   -2.366738
     31          1           0        2.034697    1.837155    0.697102
     32          6           0        3.385508    0.830474   -0.648682
     33          1           0        4.560961   -1.904010   -1.679489
     34          1           0        3.246701   -0.992510    0.384833
     35          6           0        1.988788    1.335329   -0.266864
     36          8           0        1.611016    2.356904   -1.180689
     37          1           0        1.438786    1.951144   -2.030370
     38          1           0        3.336485    0.409762   -1.646806
     39          8           0        1.138141    0.283019   -0.285576
     40         29           0       -0.304754    0.156443    0.817873
     41         17           0        0.912939    0.137972    2.622437
     42          8           0       -0.280324   -2.171367    0.029413
     43          8           0       -1.058305    3.286372   -0.858018
     44          1           0        3.865660    2.720297   -1.368428
     45          6           0       -2.973151    0.284113    1.112217
     46          8           0       -4.046457   -0.459174    1.590648
     47          8           0       -1.807655   -0.049691    1.787023
     48          1           0       -4.366602   -0.081012    2.404975
     49          7           0       -1.460861    0.452349   -0.685420
     50          1           0       -1.035805   -0.010212   -1.475245
     51          1           0       -2.712844   -1.161295   -0.396983
     52          1           0       -3.184291    1.349365    1.221792
     53          1           0       -0.513851   -2.888884    0.612367
     54          1           0       -1.377607    3.948990   -1.463126
     55          1           0       -0.102471    3.259591   -0.955176
     56          1           0        0.601131   -2.360805   -0.282174
     57          1           0       -1.466486    1.461441   -0.861125
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.3575535      0.0560003      0.0550074
 Leave Link  202 at Mon May 17 01:41:27 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   897 symmetry adapted cartesian basis functions of A   symmetry.
 There are   863 symmetry adapted basis functions of A   symmetry.
   863 basis functions,  1344 primitive gaussians,   897 cartesian basis functions
   122 alpha electrons      121 beta electrons
       nuclear repulsion energy      3585.9291206845 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   57 NActive=   57 NUniq=   57 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   57.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      57
 GePol: Total number of spheres                      =      57
 GePol: Number of exposed spheres                    =      57 (100.00%)
 GePol: Number of points                             =    4049
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.29D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     305
 GePol: Fraction of low-weight points (<1% of avg)   =       7.53%
 GePol: Cavity surface area                          =    525.325 Ang**2
 GePol: Cavity volume                                =    580.367 Ang**3
 Leave Link  301 at Mon May 17 01:41:28 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   863 RedAO= T EigKep=  1.03D-06  NBF=   863
 NBsUse=   861 1.00D-06 EigRej=  5.60D-07 NBFU=   861
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   827   827   827   827   830 MxSgAt=    57 MxSgA2=    57.
 Leave Link  302 at Mon May 17 01:41:31 2021, MaxMem=  4294967296 cpu:        58.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon May 17 01:41:32 2021, MaxMem=  4294967296 cpu:         3.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-37438.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999989    0.004749    0.000031    0.000108 Ang=   0.54 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7772 S= 0.5135
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3365.36804286923    
 Leave Link  401 at Mon May 17 01:41:47 2021, MaxMem=  4294967296 cpu:       200.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     2453424 IEndB=     2453424 NGot=  4294967296 MDV=  4293336019
 LenX=  4293336019 LenY=  4292530513
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 720000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    49183203.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.33D-14 for   4035.
 Iteration    1 A*A^-1 deviation from orthogonality  is 7.98D-15 for   2477   1391.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.31D-14 for   4035.
 Iteration    1 A^-1*A deviation from orthogonality  is 9.21D-09 for   3849   3667.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.55D-15 for   3007.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.14D-15 for   3371   1730.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for     39.
 Iteration    2 A^-1*A deviation from orthogonality  is 8.97D-16 for   4028   3969.
 E= -3364.12876016783    
 DIIS: error= 6.52D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3364.12876016783     IErMin= 1 ErrMin= 6.52D-04
 ErrMax= 6.52D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-03 BMatP= 2.68D-03
 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.52D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.438 Goal=   None    Shift=    0.000
 Gap=     0.437 Goal=   None    Shift=    0.000
 RMSDP=8.76D-04 MaxDP=1.20D-01              OVMax= 6.64D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  8.74D-04    CP:  9.99D-01
 E= -3364.12994701694     Delta-E=       -0.001186849109 Rises=F Damp=F
 DIIS: error= 1.80D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3364.12994701694     IErMin= 2 ErrMin= 1.80D-04
 ErrMax= 1.80D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.03D-05 BMatP= 2.68D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.80D-03
 Coeff-Com: -0.740D-01 0.107D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.738D-01 0.107D+01
 Gap=     0.178 Goal=   None    Shift=    0.000
 Gap=     0.115 Goal=   None    Shift=    0.000
 RMSDP=1.17D-04 MaxDP=1.89D-02 DE=-1.19D-03 OVMax= 1.68D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  7.97D-05    CP:  9.99D-01  1.10D+00
 E= -3364.12997765774     Delta-E=       -0.000030640797 Rises=F Damp=F
 DIIS: error= 1.02D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3364.12997765774     IErMin= 3 ErrMin= 1.02D-04
 ErrMax= 1.02D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-05 BMatP= 6.03D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03
 Coeff-Com: -0.462D-01 0.474D+00 0.572D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.462D-01 0.474D+00 0.573D+00
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=3.46D-05 MaxDP=8.59D-03 DE=-3.06D-05 OVMax= 7.74D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.13D-05    CP:  9.99D-01  1.10D+00  9.93D-01
 E= -3364.12998352079     Delta-E=       -0.000005863058 Rises=F Damp=F
 DIIS: error= 5.52D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3364.12998352079     IErMin= 4 ErrMin= 5.52D-05
 ErrMax= 5.52D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-05 BMatP= 3.24D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.166D-01 0.114D+00 0.360D+00 0.542D+00
 Coeff:     -0.166D-01 0.114D+00 0.360D+00 0.542D+00
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=1.47D-05 MaxDP=2.74D-03 DE=-5.86D-06 OVMax= 3.41D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.15D-05    CP:  9.99D-01  1.10D+00  1.03D+00  1.07D+00
 E= -3364.12998434618     Delta-E=       -0.000000825386 Rises=F Damp=F
 DIIS: error= 4.21D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3364.12998434618     IErMin= 5 ErrMin= 4.21D-05
 ErrMax= 4.21D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-06 BMatP= 1.14D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.351D-02-0.864D-01 0.979D-01 0.471D+00 0.514D+00
 Coeff:      0.351D-02-0.864D-01 0.979D-01 0.471D+00 0.514D+00
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=9.14D-06 MaxDP=1.98D-03 DE=-8.25D-07 OVMax= 1.49D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.39D-06    CP:  9.99D-01  1.10D+00  1.08D+00  1.06D+00  5.06D-01
 E= -3364.12998497447     Delta-E=       -0.000000628287 Rises=F Damp=F
 DIIS: error= 5.58D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3364.12998497447     IErMin= 6 ErrMin= 5.58D-06
 ErrMax= 5.58D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-07 BMatP= 6.24D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.244D-02-0.444D-01 0.224D-01 0.175D+00 0.226D+00 0.619D+00
 Coeff:      0.244D-02-0.444D-01 0.224D-01 0.175D+00 0.226D+00 0.619D+00
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=2.36D-06 MaxDP=4.82D-04 DE=-6.28D-07 OVMax= 4.45D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.04D-06    CP:  9.99D-01  1.10D+00  1.09D+00  1.06D+00  5.26D-01
                    CP:  9.07D-01
 E= -3364.12998500268     Delta-E=       -0.000000028213 Rises=F Damp=F
 DIIS: error= 1.95D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3364.12998500268     IErMin= 7 ErrMin= 1.95D-06
 ErrMax= 1.95D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-08 BMatP= 1.17D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.261D-03-0.144D-03-0.109D-01-0.257D-01-0.179D-01 0.248D+00
 Coeff-Com:  0.807D+00
 Coeff:      0.261D-03-0.144D-03-0.109D-01-0.257D-01-0.179D-01 0.248D+00
 Coeff:      0.807D+00
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=7.77D-07 MaxDP=1.08D-04 DE=-2.82D-08 OVMax= 5.06D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  6.53D-07    CP:  9.99D-01  1.10D+00  1.09D+00  1.05D+00  5.14D-01
                    CP:  9.58D-01  1.01D+00
 E= -3364.12998500874     Delta-E=       -0.000000006063 Rises=F Damp=F
 DIIS: error= 9.18D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3364.12998500874     IErMin= 8 ErrMin= 9.18D-07
 ErrMax= 9.18D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.27D-09 BMatP= 1.71D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.150D-03 0.536D-02-0.872D-02-0.357D-01-0.379D-01 0.630D-01
 Coeff-Com:  0.455D+00 0.559D+00
 Coeff:     -0.150D-03 0.536D-02-0.872D-02-0.357D-01-0.379D-01 0.630D-01
 Coeff:      0.455D+00 0.559D+00
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=3.69D-07 MaxDP=6.64D-05 DE=-6.06D-09 OVMax= 3.15D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.93D-07    CP:  9.99D-01  1.10D+00  1.09D+00  1.05D+00  5.05D-01
                    CP:  9.83D-01  1.02D+00  8.94D-01
 E= -3364.12998501121     Delta-E=       -0.000000002467 Rises=F Damp=F
 DIIS: error= 8.34D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3364.12998501121     IErMin= 9 ErrMin= 8.34D-07
 ErrMax= 8.34D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.58D-10 BMatP= 5.27D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.901D-04 0.151D-02-0.175D-03-0.509D-02-0.680D-02-0.279D-01
 Coeff-Com: -0.230D-01 0.136D+00 0.925D+00
 Coeff:     -0.901D-04 0.151D-02-0.175D-03-0.509D-02-0.680D-02-0.279D-01
 Coeff:     -0.230D-01 0.136D+00 0.925D+00
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=1.90D-07 MaxDP=2.03D-05 DE=-2.47D-09 OVMax= 4.37D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.38D-07    CP:  9.99D-01  1.10D+00  1.09D+00  1.05D+00  5.06D-01
                    CP:  9.89D-01  1.04D+00  1.01D+00  1.27D+00
 E= -3364.12998501260     Delta-E=       -0.000000001387 Rises=F Damp=F
 DIIS: error= 7.31D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3364.12998501260     IErMin=10 ErrMin= 7.31D-07
 ErrMax= 7.31D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-10 BMatP= 8.58D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.580D-04-0.238D-02 0.441D-02 0.165D-01 0.167D-01-0.369D-01
 Coeff-Com: -0.225D+00-0.244D+00 0.131D+00 0.134D+01
 Coeff:      0.580D-04-0.238D-02 0.441D-02 0.165D-01 0.167D-01-0.369D-01
 Coeff:     -0.225D+00-0.244D+00 0.131D+00 0.134D+01
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=2.73D-07 MaxDP=3.52D-05 DE=-1.39D-09 OVMax= 7.08D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.20D-07    CP:  9.99D-01  1.10D+00  1.09D+00  1.05D+00  5.03D-01
                    CP:  9.95D-01  1.07D+00  1.14D+00  1.72D+00  2.05D+00
 E= -3364.12998501445     Delta-E=       -0.000000001854 Rises=F Damp=F
 DIIS: error= 5.49D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3364.12998501445     IErMin=11 ErrMin= 5.49D-07
 ErrMax= 5.49D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-10 BMatP= 4.71D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.782D-04-0.180D-02 0.168D-02 0.905D-02 0.878D-02 0.554D-02
 Coeff-Com: -0.574D-01-0.159D+00-0.569D+00 0.498D+00 0.126D+01
 Coeff:      0.782D-04-0.180D-02 0.168D-02 0.905D-02 0.878D-02 0.554D-02
 Coeff:     -0.574D-01-0.159D+00-0.569D+00 0.498D+00 0.126D+01
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=2.71D-07 MaxDP=3.28D-05 DE=-1.85D-09 OVMax= 7.90D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  9.05D-08    CP:  9.99D-01  1.10D+00  1.09D+00  1.05D+00  5.01D-01
                    CP:  9.98D-01  1.09D+00  1.27D+00  2.12D+00  3.00D+00
                    CP:  1.89D+00
 E= -3364.12998501549     Delta-E=       -0.000000001040 Rises=F Damp=F
 DIIS: error= 3.74D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3364.12998501549     IErMin=12 ErrMin= 3.74D-07
 ErrMax= 3.74D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-10 BMatP= 2.67D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.379D-06 0.374D-03-0.101D-02-0.378D-02-0.356D-02 0.144D-01
 Coeff-Com:  0.677D-01 0.436D-01-0.213D+00-0.301D+00 0.294D+00 0.110D+01
 Coeff:      0.379D-06 0.374D-03-0.101D-02-0.378D-02-0.356D-02 0.144D-01
 Coeff:      0.677D-01 0.436D-01-0.213D+00-0.301D+00 0.294D+00 0.110D+01
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=1.49D-07 MaxDP=2.45D-05 DE=-1.04D-09 OVMax= 4.80D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  9.31D-08    CP:  9.99D-01  1.10D+00  1.09D+00  1.05D+00  5.02D-01
                    CP:  1.00D+00  1.10D+00  1.32D+00  2.24D+00  3.00D+00
                    CP:  2.42D+00  1.84D+00
 E= -3364.12998501597     Delta-E=       -0.000000000479 Rises=F Damp=F
 DIIS: error= 2.59D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3364.12998501597     IErMin=13 ErrMin= 2.59D-07
 ErrMax= 2.59D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-11 BMatP= 1.03D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.344D-04 0.917D-03-0.999D-03-0.526D-02-0.509D-02 0.236D-02
 Coeff-Com:  0.475D-01 0.788D-01 0.180D+00-0.293D+00-0.502D+00 0.363D+00
 Coeff-Com:  0.113D+01
 Coeff:     -0.344D-04 0.917D-03-0.999D-03-0.526D-02-0.509D-02 0.236D-02
 Coeff:      0.475D-01 0.788D-01 0.180D+00-0.293D+00-0.502D+00 0.363D+00
 Coeff:      0.113D+01
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=1.16D-07 MaxDP=1.87D-05 DE=-4.79D-10 OVMax= 3.74D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.67D-08    CP:  9.99D-01  1.10D+00  1.09D+00  1.05D+00  5.02D-01
                    CP:  1.01D+00  1.11D+00  1.35D+00  2.32D+00  3.00D+00
                    CP:  2.79D+00  2.50D+00  1.70D+00
 E= -3364.12998501638     Delta-E=       -0.000000000406 Rises=F Damp=F
 DIIS: error= 1.74D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3364.12998501638     IErMin=14 ErrMin= 1.74D-07
 ErrMax= 1.74D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-11 BMatP= 5.88D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.316D-05-0.204D-03 0.685D-03 0.239D-02 0.180D-02-0.947D-02
 Coeff-Com: -0.428D-01-0.327D-01 0.156D+00 0.217D+00-0.238D+00-0.799D+00
 Coeff-Com:  0.736D-01 0.167D+01
 Coeff:     -0.316D-05-0.204D-03 0.685D-03 0.239D-02 0.180D-02-0.947D-02
 Coeff:     -0.428D-01-0.327D-01 0.156D+00 0.217D+00-0.238D+00-0.799D+00
 Coeff:      0.736D-01 0.167D+01
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=1.33D-07 MaxDP=2.22D-05 DE=-4.06D-10 OVMax= 4.13D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.88D-08    CP:  9.99D-01  1.10D+00  1.09D+00  1.05D+00  5.01D-01
                    CP:  1.01D+00  1.12D+00  1.40D+00  2.44D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.41D+00  2.11D+00
 E= -3364.12998501658     Delta-E=       -0.000000000208 Rises=F Damp=F
 DIIS: error= 8.12D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3364.12998501658     IErMin=15 ErrMin= 8.12D-08
 ErrMax= 8.12D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-11 BMatP= 3.18D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.115D-04-0.433D-03 0.703D-03 0.295D-02 0.274D-02-0.544D-02
 Coeff-Com: -0.361D-01-0.460D-01 0.777D-02 0.209D+00 0.665D-01-0.495D+00
 Coeff-Com: -0.347D+00 0.746D+00 0.894D+00
 Coeff:      0.115D-04-0.433D-03 0.703D-03 0.295D-02 0.274D-02-0.544D-02
 Coeff:     -0.361D-01-0.460D-01 0.777D-02 0.209D+00 0.665D-01-0.495D+00
 Coeff:     -0.347D+00 0.746D+00 0.894D+00
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=5.95D-08 MaxDP=1.03D-05 DE=-2.08D-10 OVMax= 1.74D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.20D-08    CP:  9.99D-01  1.10D+00  1.09D+00  1.05D+00  5.01D-01
                    CP:  1.01D+00  1.12D+00  1.41D+00  2.49D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.77D+00  2.73D+00  1.61D+00
 E= -3364.12998501660     Delta-E=       -0.000000000013 Rises=F Damp=F
 DIIS: error= 4.48D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3364.12998501660     IErMin=16 ErrMin= 4.48D-08
 ErrMax= 4.48D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.05D-12 BMatP= 1.50D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.356D-05-0.205D-04-0.674D-04-0.288D-03 0.940D-05 0.199D-02
 Coeff-Com:  0.837D-02-0.103D-03-0.553D-01-0.311D-01 0.101D+00 0.174D+00
 Coeff-Com: -0.975D-01-0.449D+00 0.213D+00 0.113D+01
 Coeff:      0.356D-05-0.205D-04-0.674D-04-0.288D-03 0.940D-05 0.199D-02
 Coeff:      0.837D-02-0.103D-03-0.553D-01-0.311D-01 0.101D+00 0.174D+00
 Coeff:     -0.975D-01-0.449D+00 0.213D+00 0.113D+01
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=3.52D-08 MaxDP=5.40D-06 DE=-1.27D-11 OVMax= 8.93D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.26D-08    CP:  9.99D-01  1.10D+00  1.09D+00  1.05D+00  5.01D-01
                    CP:  1.01D+00  1.12D+00  1.41D+00  2.50D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.99D+00  2.96D+00  1.99D+00
                    CP:  1.56D+00
 E= -3364.12998501642     Delta-E=        0.000000000172 Rises=F Damp=F
 DIIS: error= 4.44D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=16 EnMin= -3364.12998501660     IErMin=17 ErrMin= 4.44D-08
 ErrMax= 4.44D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-12 BMatP= 9.05D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.213D-05 0.117D-03-0.219D-03-0.907D-03-0.836D-03 0.220D-02
 Coeff-Com:  0.129D-01 0.126D-01-0.188D-01-0.689D-01 0.107D-01 0.194D+00
 Coeff-Com:  0.721D-01-0.355D+00-0.188D+00 0.348D+00 0.981D+00
 Coeff:     -0.213D-05 0.117D-03-0.219D-03-0.907D-03-0.836D-03 0.220D-02
 Coeff:      0.129D-01 0.126D-01-0.188D-01-0.689D-01 0.107D-01 0.194D+00
 Coeff:      0.721D-01-0.355D+00-0.188D+00 0.348D+00 0.981D+00
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=2.07D-08 MaxDP=2.73D-06 DE= 1.72D-10 OVMax= 3.60D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.05D-08    CP:  9.99D-01  1.10D+00  1.09D+00  1.05D+00  5.01D-01
                    CP:  1.01D+00  1.12D+00  1.41D+00  2.51D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.20D+00
                    CP:  1.89D+00  1.82D+00
 E= -3364.12998501672     Delta-E=       -0.000000000300 Rises=F Damp=F
 DIIS: error= 4.41D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3364.12998501672     IErMin=18 ErrMin= 4.41D-08
 ErrMax= 4.41D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.79D-12 BMatP= 7.15D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.129D-05 0.559D-04-0.952D-04-0.394D-03-0.395D-03 0.861D-03
 Coeff-Com:  0.520D-02 0.590D-02-0.414D-02-0.287D-01-0.408D-02 0.749D-01
 Coeff-Com:  0.412D-01-0.122D+00-0.106D+00 0.610D-01 0.452D+00 0.624D+00
 Coeff:     -0.129D-05 0.559D-04-0.952D-04-0.394D-03-0.395D-03 0.861D-03
 Coeff:      0.520D-02 0.590D-02-0.414D-02-0.287D-01-0.408D-02 0.749D-01
 Coeff:      0.412D-01-0.122D+00-0.106D+00 0.610D-01 0.452D+00 0.624D+00
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=8.70D-09 MaxDP=9.80D-07 DE=-3.00D-10 OVMax= 1.22D-06

 Error on total polarization charges =  0.01726
 SCF Done:  E(UBHandHLYP) =  -3364.12998502     A.U. after   18 cycles
            NFock= 18  Conv=0.87D-08     -V/T= 2.0018
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7772 S= 0.5135
 <L.S>= 0.000000000000E+00
 KE= 3.358212043770D+03 PE=-1.509204499987D+04 EE= 4.783773850400D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7772,   after     0.7503
 Leave Link  502 at Mon May 17 02:01:31 2021, MaxMem=  4294967296 cpu:     18758.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   861
 NBasis=   863 NAE=   122 NBE=   121 NFC=     0 NFV=     0
 NROrb=    861 NOA=   122 NOB=   121 NVA=   739 NVB=   740

 **** Warning!!: The largest alpha MO coefficient is  0.13284262D+03


 **** Warning!!: The largest beta MO coefficient is  0.14737050D+03

 Leave Link  801 at Mon May 17 02:01:31 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    57.
 Will process     58 centers per pass.
 Leave Link 1101 at Mon May 17 02:01:35 2021, MaxMem=  4294967296 cpu:        52.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon May 17 02:01:35 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    57.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966736.
 G2DrvN: will do    58 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     257
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon May 17 02:38:27 2021, MaxMem=  4294967296 cpu:     35131.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=11111111111111111111111111111111111111111111111111
          IDoAtm=1111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965000 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 720000000 NMat= 174 IRICut=     435 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  174 NMatS0=    174 NMatT0=    0 NMatD0=  174 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   174 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    171 vectors produced by pass  0 Test12= 1.80D-13 1.00D-09 XBig12= 5.05D+02 5.48D+00.
 AX will form   171 AO Fock derivatives at one time.
    171 vectors produced by pass  1 Test12= 1.80D-13 1.00D-09 XBig12= 5.15D+01 1.62D+00.
    171 vectors produced by pass  2 Test12= 1.80D-13 1.00D-09 XBig12= 2.63D+00 5.13D-01.
    171 vectors produced by pass  3 Test12= 1.80D-13 1.00D-09 XBig12= 4.69D-02 4.33D-02.
    171 vectors produced by pass  4 Test12= 1.80D-13 1.00D-09 XBig12= 5.13D-04 2.60D-03.
    171 vectors produced by pass  5 Test12= 1.80D-13 1.00D-09 XBig12= 6.07D-06 1.68D-04.
    157 vectors produced by pass  6 Test12= 1.80D-13 1.00D-09 XBig12= 5.13D-08 7.84D-06.
     65 vectors produced by pass  7 Test12= 1.80D-13 1.00D-09 XBig12= 3.88D-10 7.14D-07.
      6 vectors produced by pass  8 Test12= 1.80D-13 1.00D-09 XBig12= 3.71D-12 9.69D-08.
      3 vectors produced by pass  9 Test12= 1.80D-13 1.00D-09 XBig12= 2.34D-13 3.79D-08.
      3 vectors produced by pass 10 Test12= 1.80D-13 1.00D-09 XBig12= 1.45D-13 1.60D-08.
      3 vectors produced by pass 11 Test12= 1.80D-13 1.00D-09 XBig12= 8.25D-13 4.51D-08.
      3 vectors produced by pass 12 Test12= 1.80D-13 1.00D-09 XBig12= 1.22D-13 1.30D-08.
      3 vectors produced by pass 13 Test12= 1.80D-13 1.00D-09 XBig12= 2.87D-13 2.99D-08.
      3 vectors produced by pass 14 Test12= 1.80D-13 1.00D-09 XBig12= 1.07D-13 1.40D-08.
      3 vectors produced by pass 15 Test12= 1.80D-13 1.00D-09 XBig12= 3.76D-13 2.75D-08.
      3 vectors produced by pass 16 Test12= 1.80D-13 1.00D-09 XBig12= 7.72D-14 1.32D-08.
      3 vectors produced by pass 17 Test12= 1.80D-13 1.00D-09 XBig12= 4.36D-13 3.20D-08.
      2 vectors produced by pass 18 Test12= 1.80D-13 1.00D-09 XBig12= 2.41D-14 5.96D-09.
      1 vectors produced by pass 19 Test12= 1.80D-13 1.00D-09 XBig12= 4.33D-16 1.34D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 3.55D-14
 Solved reduced A of dimension  1284 with   174 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      404.18 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon May 17 08:32:30 2021, MaxMem=  4294967296 cpu:    337146.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     257
 Leave Link  701 at Mon May 17 08:33:16 2021, MaxMem=  4294967296 cpu:       726.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon May 17 08:33:16 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon May 17 08:56:09 2021, MaxMem=  4294967296 cpu:     21878.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-4.99767779D+00 2.34845084D+00-6.28208451D+00
 Polarizability= 5.44937436D+02 2.19012604D+01 3.27357899D+02
                 3.12488972D+00 1.80321449D+01 3.40241627D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000002556    0.000010526    0.000003842
      2        6          -0.000004459    0.000007212   -0.000000200
      3        6          -0.000003784   -0.000003486    0.000010018
      4        6          -0.000013564   -0.000009760   -0.000026615
      5        6           0.000005974    0.000005830    0.000000568
      6        6           0.000000142    0.000006256   -0.000006713
      7        6           0.000009680    0.000033339    0.000030733
      8        6          -0.000006771    0.000004941    0.000009978
      9        1          -0.000011150   -0.000001142    0.000008541
     10        1           0.000021549    0.000002567   -0.000014057
     11        1           0.000010886    0.000004265   -0.000001601
     12        1          -0.000000738    0.000006039   -0.000003032
     13        1          -0.000000528    0.000006472   -0.000000641
     14        1           0.000007576    0.000017385   -0.000003921
     15        1          -0.000006479    0.000005920   -0.000002129
     16        1          -0.000000798   -0.000006621    0.000002939
     17        6          -0.000000493   -0.000008693    0.000007558
     18        6           0.000031708   -0.000011952    0.000018495
     19        6          -0.000001635   -0.000003313   -0.000003900
     20        1          -0.000012428    0.000029066    0.000003924
     21        1           0.000006875   -0.000039295    0.000004074
     22        1          -0.000001202   -0.000005742    0.000002627
     23        1           0.000017908   -0.000023456   -0.000006004
     24        1           0.000012512   -0.000008123   -0.000003151
     25        6          -0.000003687    0.000007499    0.000003957
     26        6          -0.000000871   -0.000000595    0.000003255
     27        7          -0.000061098    0.000008801   -0.000005338
     28        6           0.000002910    0.000003930    0.000009977
     29        6          -0.000011053   -0.000002820   -0.000003575
     30        1          -0.000000909   -0.000004525    0.000001729
     31        1          -0.000005193   -0.000009075   -0.000003764
     32        6          -0.000001343    0.000015813    0.000004802
     33        1           0.000000014    0.000003222   -0.000005782
     34        1           0.000001061   -0.000002296   -0.000000004
     35        6          -0.000011870   -0.000014669    0.000018665
     36        8           0.000002152   -0.000002781   -0.000001233
     37        1           0.000008234   -0.000000007    0.000016742
     38        1           0.000013477   -0.000019969    0.000010007
     39        8          -0.000004945    0.000010053   -0.000011752
     40       29           0.000031810    0.000017311   -0.000006765
     41       17          -0.000003333   -0.000010106   -0.000010704
     42        8          -0.000003543   -0.000002664   -0.000007612
     43        8          -0.000019677   -0.000019528    0.000012412
     44        1           0.000014202    0.000003068   -0.000013620
     45        6          -0.000009500    0.000001364   -0.000022900
     46        8          -0.000005202    0.000005401   -0.000005676
     47        8          -0.000008584   -0.000000419   -0.000000423
     48        1           0.000003917    0.000006942   -0.000001193
     49        7           0.000008588    0.000000740    0.000000829
     50        1          -0.000000242   -0.000009765   -0.000013630
     51        1          -0.000010316   -0.000003349   -0.000007786
     52        1          -0.000002836   -0.000023104    0.000006113
     53        1          -0.000002173   -0.000001138   -0.000002398
     54        1           0.000003320    0.000001771    0.000001291
     55        1          -0.000000069    0.000004822   -0.000007254
     56        1          -0.000001437   -0.000001808   -0.000000269
     57        1           0.000019971    0.000019649    0.000010566
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000061098 RMS     0.000011719
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon May 17 08:56:09 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000079842 RMS     0.000014223
 Search for a local minimum.
 Step number   2 out of a maximum of  342
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .14223D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  1.05D-07 DEPred=-2.43D-06 R=-4.35D-02
 Trust test=-4.35D-02 RLast= 7.35D-02 DXMaxT set to 1.50D-01
 ITU= -1  0
     Eigenvalues ---    0.00027   0.00060   0.00063   0.00086   0.00235
     Eigenvalues ---    0.00263   0.00276   0.00322   0.00326   0.00342
     Eigenvalues ---    0.00392   0.00418   0.00436   0.00455   0.00547
     Eigenvalues ---    0.00591   0.00705   0.00791   0.01005   0.01058
     Eigenvalues ---    0.01115   0.01187   0.01236   0.01620   0.01670
     Eigenvalues ---    0.01778   0.01784   0.01893   0.01918   0.01961
     Eigenvalues ---    0.02201   0.02259   0.02313   0.02356   0.02472
     Eigenvalues ---    0.02589   0.02618   0.02705   0.02732   0.02866
     Eigenvalues ---    0.02987   0.03105   0.03111   0.03112   0.03152
     Eigenvalues ---    0.03355   0.03740   0.03948   0.04202   0.04382
     Eigenvalues ---    0.04508   0.04564   0.04695   0.04753   0.04913
     Eigenvalues ---    0.05011   0.05117   0.05194   0.05563   0.05944
     Eigenvalues ---    0.06117   0.06160   0.06517   0.06760   0.06916
     Eigenvalues ---    0.07481   0.07909   0.08030   0.08215   0.08498
     Eigenvalues ---    0.08805   0.09139   0.09641   0.09888   0.10537
     Eigenvalues ---    0.10872   0.11333   0.11810   0.11880   0.11993
     Eigenvalues ---    0.12046   0.12218   0.12294   0.12648   0.12894
     Eigenvalues ---    0.12958   0.13102   0.13323   0.13386   0.13470
     Eigenvalues ---    0.14143   0.14259   0.14528   0.15087   0.15853
     Eigenvalues ---    0.16147   0.16729   0.17416   0.18432   0.19079
     Eigenvalues ---    0.19388   0.19851   0.20202   0.20332   0.20356
     Eigenvalues ---    0.20499   0.20521   0.20647   0.20910   0.21067
     Eigenvalues ---    0.21486   0.22376   0.24989   0.27586   0.27932
     Eigenvalues ---    0.28512   0.28990   0.29476   0.30866   0.31456
     Eigenvalues ---    0.31524   0.32347   0.33001   0.33350   0.34135
     Eigenvalues ---    0.34405   0.34537   0.34580   0.35536   0.35968
     Eigenvalues ---    0.36098   0.36428   0.36671   0.37385   0.37731
     Eigenvalues ---    0.37783   0.37822   0.37927   0.37990   0.38432
     Eigenvalues ---    0.38480   0.38585   0.38643   0.38671   0.41221
     Eigenvalues ---    0.43590   0.43774   0.44349   0.45365   0.45516
     Eigenvalues ---    0.45805   0.45903   0.46334   0.47243   0.48205
     Eigenvalues ---    0.49865   0.49981   0.52774   0.53793   0.55426
     Eigenvalues ---    0.57013   0.57299   0.57717   0.57917   0.58357
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     2    1
 RFO step:  Lambda=-4.07485088D-07.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC= -1.05D-07 SmlDif=  1.00D-05
 RMS Error=  0.1531791730D-03 NUsed= 2 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.38199    0.61801
 Iteration  1 RMS(Cart)=  0.00952924 RMS(Int)=  0.00002501
 Iteration  2 RMS(Cart)=  0.00004779 RMS(Int)=  0.00000061
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000061
 ITry= 1 IFail=0 DXMaxC= 6.23D-02 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.56252   0.00000  -0.00001   0.00000  -0.00001   2.56252
    R2        2.67500   0.00001  -0.00006   0.00001  -0.00005   2.67495
    R3        2.03032   0.00000   0.00000   0.00000   0.00000   2.03032
    R4        2.68903   0.00000   0.00010  -0.00005   0.00005   2.68908
    R5        2.03085   0.00000   0.00001  -0.00002   0.00000   2.03085
    R6        2.70403   0.00000  -0.00006  -0.00001  -0.00008   2.70396
    R7        2.80526   0.00000   0.00003  -0.00006  -0.00003   2.80522
    R8        2.56112   0.00000   0.00000  -0.00002  -0.00002   2.56110
    R9        2.03149   0.00000   0.00003  -0.00002   0.00001   2.03150
   R10        2.66655   0.00001   0.00007   0.00001   0.00009   2.66664
   R11        2.02987   0.00000   0.00000   0.00000   0.00000   2.02987
   R12        2.03265   0.00000   0.00000  -0.00001   0.00000   2.03265
   R13        2.89935  -0.00002   0.00021  -0.00014   0.00007   2.89942
   R14        2.04739   0.00000  -0.00003   0.00004   0.00001   2.04739
   R15        2.06017   0.00002  -0.00007   0.00006  -0.00001   2.06016
   R16        2.86409  -0.00002  -0.00001   0.00001   0.00000   2.86410
   R17        2.77265   0.00001   0.00002   0.00000   0.00002   2.77266
   R18        2.04657   0.00001   0.00000   0.00002   0.00002   2.04659
   R19        2.03407   0.00000   0.00000   0.00000   0.00000   2.03407
   R20        2.62150   0.00000  -0.00005  -0.00001  -0.00007   2.62143
   R21        2.61432   0.00000   0.00004   0.00000   0.00004   2.61436
   R22        2.03636  -0.00002  -0.00005  -0.00003  -0.00008   2.03628
   R23        2.62457   0.00003   0.00003  -0.00001   0.00002   2.62459
   R24        2.03391   0.00000   0.00000   0.00000   0.00000   2.03391
   R25        2.62104   0.00000  -0.00001  -0.00001  -0.00002   2.62102
   R26        2.05251   0.00002   0.00000   0.00010   0.00009   2.05260
   R27        1.91834  -0.00001  -0.00007  -0.00001  -0.00008   1.91826
   R28        1.91687   0.00001  -0.00007  -0.00003  -0.00010   1.91678
   R29        2.84903   0.00003   0.00020   0.00000   0.00020   2.84924
   R30        2.63055   0.00000   0.00002  -0.00001   0.00001   2.63055
   R31        2.61410   0.00000   0.00001   0.00002   0.00003   2.61413
   R32        2.03417   0.00000   0.00000   0.00000   0.00000   2.03417
   R33        2.83278  -0.00002  -0.00004   0.00004   0.00000   2.83279
   R34        1.91865   0.00001   0.00012   0.00007   0.00019   1.91884
   R35        2.87453   0.00001  -0.00024   0.00001  -0.00023   2.87430
   R36        2.04644   0.00000   0.00009   0.00004   0.00014   2.04658
   R37        2.03670   0.00000  -0.00002  -0.00001  -0.00003   2.03667
   R38        2.05552  -0.00001  -0.00003   0.00003   0.00000   2.05552
   R39        2.89781   0.00000   0.00009   0.00004   0.00013   2.89795
   R40        2.04898   0.00000  -0.00007   0.00002  -0.00005   2.04893
   R41        2.68674   0.00000   0.00010   0.00002   0.00011   2.68685
   R42        2.55729   0.00000   0.00001  -0.00002  -0.00001   2.55728
   R43        1.80888  -0.00001  -0.00001  -0.00001  -0.00001   1.80886
   R44        3.68460   0.00002  -0.00001   0.00006   0.00006   3.68465
   R45        3.44095  -0.00003   0.00009  -0.00007   0.00002   3.44097
   R46        4.11404  -0.00001  -0.00009   0.00004  -0.00005   4.11399
   R47        4.64464   0.00001   0.00143  -0.00125   0.00018   4.64482
   R48        3.40174   0.00001  -0.00008  -0.00001  -0.00009   3.40166
   R49        3.62711   0.00000  -0.00035   0.00038   0.00003   3.62714
   R50        1.80189   0.00000  -0.00002   0.00000  -0.00001   1.80188
   R51        1.80262   0.00000   0.00001   0.00003   0.00003   1.80265
   R52        1.79988   0.00000   0.00001  -0.00001   0.00000   1.79988
   R53        1.81628   0.00001  -0.00001  -0.00001  -0.00002   1.81625
   R54        3.53383  -0.00004  -0.00268   0.00159  -0.00109   3.53274
   R55        2.62757  -0.00001   0.00001  -0.00002  -0.00001   2.62757
   R56        2.62201   0.00000   0.00001  -0.00001   0.00000   2.62200
   R57        2.06261  -0.00002   0.00006  -0.00006   0.00000   2.06262
   R58        1.80132   0.00000   0.00003  -0.00002   0.00000   1.80133
   R59        1.90709   0.00002   0.00005  -0.00004   0.00002   1.90710
   R60        1.93563  -0.00002   0.00001   0.00001   0.00002   1.93565
    A1        2.08788  -0.00001  -0.00009   0.00003  -0.00006   2.08781
    A2        2.11148   0.00000   0.00007  -0.00004   0.00003   2.11151
    A3        2.08383   0.00000   0.00002   0.00001   0.00003   2.08386
    A4        2.09636   0.00000   0.00007  -0.00004   0.00003   2.09639
    A5        2.11185   0.00001  -0.00003   0.00003   0.00000   2.11185
    A6        2.07497  -0.00001  -0.00004   0.00001  -0.00003   2.07494
    A7        2.08493   0.00001   0.00000   0.00004   0.00004   2.08497
    A8        2.10512  -0.00001   0.00000  -0.00001  -0.00002   2.10511
    A9        2.09267   0.00000   0.00000  -0.00002  -0.00002   2.09265
   A10        2.09948  -0.00001  -0.00007   0.00001  -0.00006   2.09942
   A11        2.07790  -0.00001   0.00014  -0.00016  -0.00003   2.07787
   A12        2.10575   0.00002  -0.00007   0.00015   0.00008   2.10583
   A13        2.08389   0.00000   0.00005  -0.00002   0.00003   2.08392
   A14        2.11177   0.00001  -0.00002   0.00004   0.00002   2.11179
   A15        2.08752   0.00000  -0.00003  -0.00002  -0.00005   2.08747
   A16        2.11379   0.00001   0.00003  -0.00001   0.00002   2.11381
   A17        2.08342   0.00000   0.00000   0.00002   0.00003   2.08344
   A18        2.08596   0.00000  -0.00004  -0.00001  -0.00005   2.08592
   A19        1.96598  -0.00001   0.00009   0.00001   0.00010   1.96608
   A20        1.92714   0.00000   0.00001  -0.00003  -0.00001   1.92713
   A21        1.87455   0.00001  -0.00001   0.00005   0.00004   1.87459
   A22        1.92356   0.00000  -0.00025   0.00010  -0.00015   1.92341
   A23        1.88530   0.00000   0.00013  -0.00018  -0.00005   1.88525
   A24        1.88439   0.00000   0.00004   0.00004   0.00009   1.88447
   A25        1.99998  -0.00003   0.00002  -0.00003  -0.00001   1.99997
   A26        1.96232   0.00000  -0.00030  -0.00004  -0.00033   1.96199
   A27        1.93599   0.00001   0.00024  -0.00020   0.00004   1.93604
   A28        1.82003   0.00001  -0.00001   0.00012   0.00011   1.82014
   A29        1.86905   0.00000  -0.00004   0.00008   0.00004   1.86910
   A30        1.86741  -0.00001   0.00008   0.00009   0.00017   1.86759
   A31        2.08946   0.00000   0.00003  -0.00002   0.00001   2.08947
   A32        2.09756   0.00000  -0.00003   0.00000  -0.00003   2.09753
   A33        2.09615   0.00000   0.00000   0.00003   0.00003   2.09618
   A34        2.08595  -0.00001   0.00039  -0.00008   0.00032   2.08627
   A35        2.10749   0.00001  -0.00001   0.00001   0.00000   2.10749
   A36        2.08968   0.00001  -0.00038   0.00007  -0.00031   2.08938
   A37        2.09821   0.00000   0.00001   0.00001   0.00001   2.09823
   A38        2.08789   0.00000   0.00002  -0.00002  -0.00001   2.08788
   A39        2.09707   0.00000  -0.00003   0.00002  -0.00001   2.09706
   A40        2.11109   0.00005  -0.00013   0.00004  -0.00009   2.11099
   A41        2.07075  -0.00001   0.00002  -0.00004  -0.00001   2.07074
   A42        2.10133  -0.00004   0.00011   0.00000   0.00011   2.10144
   A43        2.09695   0.00001  -0.00001  -0.00001  -0.00002   2.09693
   A44        2.09573   0.00000   0.00002   0.00001   0.00003   2.09576
   A45        2.09049   0.00000  -0.00001   0.00000  -0.00001   2.09048
   A46        1.87584   0.00000  -0.00020  -0.00001  -0.00020   1.87564
   A47        1.95421   0.00000  -0.00022   0.00059   0.00037   1.95458
   A48        1.87106   0.00001   0.00045   0.00005   0.00051   1.87157
   A49        1.94444  -0.00001   0.00024  -0.00012   0.00012   1.94456
   A50        1.89545  -0.00001  -0.00012   0.00000  -0.00012   1.89533
   A51        1.92019   0.00002  -0.00016  -0.00051  -0.00066   1.91953
   A52        1.92532  -0.00001  -0.00023   0.00000  -0.00023   1.92509
   A53        1.91203  -0.00003  -0.00067  -0.00008  -0.00075   1.91127
   A54        1.86197   0.00002  -0.00001  -0.00013  -0.00014   1.86183
   A55        1.97726   0.00008   0.00077   0.00010   0.00088   1.97814
   A56        1.92751  -0.00002  -0.00005   0.00008   0.00004   1.92754
   A57        1.85510  -0.00004   0.00015   0.00000   0.00015   1.85526
   A58        2.10712   0.00000  -0.00002   0.00004   0.00002   2.10714
   A59        2.09000   0.00000   0.00014  -0.00001   0.00013   2.09013
   A60        2.08601   0.00000  -0.00012  -0.00002  -0.00015   2.08587
   A61        1.92816   0.00004  -0.00023   0.00014  -0.00009   1.92807
   A62        1.87686   0.00003   0.00032   0.00042   0.00073   1.87759
   A63        1.84398  -0.00003   0.00014  -0.00014   0.00000   1.84398
   A64        1.98632  -0.00007  -0.00031  -0.00047  -0.00077   1.98554
   A65        1.93016   0.00001   0.00043   0.00025   0.00069   1.93084
   A66        1.89206   0.00002  -0.00033  -0.00017  -0.00050   1.89156
   A67        1.91145  -0.00002   0.00032   0.00011   0.00043   1.91188
   A68        1.82278  -0.00002   0.00014  -0.00005   0.00009   1.82287
   A69        1.97962   0.00002   0.00005   0.00007   0.00012   1.97974
   A70        1.89498   0.00005  -0.00007   0.00034   0.00027   1.89525
   A71        1.88924  -0.00003  -0.00038  -0.00028  -0.00066   1.88858
   A72        1.96365  -0.00001  -0.00003  -0.00015  -0.00018   1.96347
   A73        1.88995  -0.00001  -0.00007   0.00012   0.00005   1.89000
   A74        2.08497  -0.00001   0.00122  -0.00131  -0.00009   2.08488
   A75        1.71206   0.00001  -0.00080   0.00288   0.00209   1.71415
   A76        2.14574   0.00001   0.00033  -0.00025   0.00007   2.14581
   A77        1.63051  -0.00001  -0.00006  -0.00028  -0.00034   1.63017
   A78        1.43393   0.00001  -0.00201  -0.00008  -0.00209   1.43183
   A79        1.56275   0.00001   0.00004   0.00037   0.00041   1.56316
   A80        1.82586  -0.00001   0.00086  -0.00011   0.00075   1.82662
   A81        1.59054   0.00000   0.00015  -0.00008   0.00007   1.59061
   A82        1.64341  -0.00001   0.00107   0.00037   0.00143   1.64485
   A83        1.47138   0.00000  -0.00109   0.00092  -0.00017   1.47121
   A84        1.50720   0.00000   0.00000  -0.00001  -0.00001   1.50719
   A85        2.11078   0.00000   0.00264  -0.00026   0.00238   2.11316
   A86        1.87765   0.00000  -0.00299  -0.00090  -0.00390   1.87375
   A87        1.85102   0.00000   0.00014  -0.00003   0.00011   1.85113
   A88        1.86352   0.00001   0.00016  -0.00011   0.00005   1.86356
   A89        2.22017   0.00000   0.00009   0.00052   0.00061   2.22078
   A90        1.76167  -0.00001  -0.00015  -0.00072  -0.00086   1.76080
   A91        1.87346   0.00001   0.00002  -0.00003  -0.00001   1.87346
   A92        1.88126   0.00000   0.00002   0.00000   0.00002   1.88128
   A93        1.93514   0.00000   0.00006  -0.00004   0.00002   1.93517
   A94        1.93099   0.00001  -0.00005   0.00002  -0.00003   1.93096
   A95        1.91543  -0.00001  -0.00001  -0.00001  -0.00002   1.91541
   A96        1.92673  -0.00001  -0.00004   0.00005   0.00002   1.92674
   A97        1.91891  -0.00001   0.00004  -0.00008  -0.00003   1.91888
   A98        1.99535   0.00000  -0.00006   0.00010   0.00004   1.99539
   A99        1.88216   0.00000   0.00038  -0.00016   0.00023   1.88239
   A100       1.97573   0.00000  -0.00028   0.00011  -0.00017   1.97556
   A101       1.97509   0.00000  -0.00016  -0.00025  -0.00041   1.97469
   A102       1.86358   0.00001  -0.00037   0.00051   0.00014   1.86372
   A103       1.86454   0.00000   0.00025  -0.00018   0.00007   1.86461
   A104       1.89612  -0.00001   0.00019   0.00000   0.00019   1.89631
   A105       2.68724   0.00000  -0.00091  -0.00103  -0.00194   2.68531
   A106       2.85752   0.00003   0.00210  -0.00088   0.00122   2.85874
   A107       3.22105  -0.00001   0.00008  -0.00035  -0.00027   3.22078
   A108       3.19326   0.00000  -0.00002   0.00010   0.00007   3.19334
   A109       3.18736   0.00000   0.00090  -0.00020   0.00070   3.18806
   A110       3.29184   0.00000  -0.00030   0.00080   0.00051   3.29235
    D1       -0.00277   0.00000  -0.00016   0.00017   0.00001  -0.00276
    D2       -3.14066   0.00000  -0.00014   0.00007  -0.00006  -3.14073
    D3        3.13784   0.00000  -0.00011   0.00013   0.00003   3.13787
    D4       -0.00005   0.00000  -0.00008   0.00004  -0.00004  -0.00010
    D5       -0.00556   0.00000   0.00015  -0.00013   0.00002  -0.00554
    D6        3.14113   0.00000   0.00013  -0.00009   0.00004   3.14117
    D7        3.13700   0.00000   0.00010  -0.00010   0.00000   3.13700
    D8        0.00051   0.00000   0.00008  -0.00006   0.00002   0.00052
    D9        0.00976   0.00000   0.00016  -0.00021  -0.00005   0.00972
   D10        3.11868   0.00001   0.00008  -0.00014  -0.00005   3.11862
   D11       -3.13545   0.00000   0.00014  -0.00012   0.00002  -3.13543
   D12       -0.02654   0.00000   0.00006  -0.00005   0.00001  -0.02652
   D13       -0.00860  -0.00001  -0.00015   0.00021   0.00007  -0.00854
   D14        3.12106   0.00000  -0.00021   0.00018  -0.00003   3.12103
   D15       -3.11775  -0.00001  -0.00007   0.00014   0.00007  -3.11768
   D16        0.01191   0.00000  -0.00014   0.00011  -0.00002   0.01188
   D17        2.05982  -0.00001  -0.00177   0.00067  -0.00109   2.05872
   D18       -0.09900   0.00000  -0.00151   0.00056  -0.00095  -0.09995
   D19       -2.14962  -0.00001  -0.00156   0.00049  -0.00107  -2.15070
   D20       -1.11460  -0.00001  -0.00184   0.00075  -0.00110  -1.11570
   D21        3.00977   0.00000  -0.00159   0.00063  -0.00096   3.00881
   D22        0.95915  -0.00001  -0.00164   0.00056  -0.00108   0.95807
   D23        0.00045   0.00000   0.00014  -0.00018  -0.00004   0.00041
   D24        3.13766   0.00000  -0.00007  -0.00001  -0.00008   3.13759
   D25       -3.12901   0.00000   0.00020  -0.00014   0.00006  -3.12895
   D26        0.00820   0.00000   0.00000   0.00002   0.00002   0.00822
   D27        0.00672   0.00000  -0.00014   0.00014   0.00000   0.00672
   D28       -3.13998   0.00000  -0.00011   0.00009  -0.00002  -3.14000
   D29       -3.13055   0.00000   0.00006  -0.00003   0.00003  -3.13052
   D30        0.00593   0.00000   0.00009  -0.00007   0.00002   0.00595
   D31       -1.14538   0.00000   0.00013  -0.00066  -0.00053  -1.14591
   D32        3.06362   0.00000   0.00036  -0.00077  -0.00042   3.06320
   D33        0.97339   0.00000   0.00028  -0.00073  -0.00045   0.97294
   D34        1.01542  -0.00001   0.00002  -0.00062  -0.00059   1.01482
   D35       -1.05877  -0.00001   0.00025  -0.00073  -0.00048  -1.05925
   D36        3.13419  -0.00001   0.00017  -0.00069  -0.00051   3.13368
   D37        3.07035   0.00000   0.00001  -0.00061  -0.00061   3.06974
   D38        0.99616  -0.00001   0.00023  -0.00073  -0.00049   0.99566
   D39       -1.09407  -0.00001   0.00016  -0.00068  -0.00052  -1.09459
   D40        1.23560   0.00000   0.00071   0.00002   0.00073   1.23633
   D41       -2.96703   0.00001   0.00067   0.00003   0.00070  -2.96633
   D42       -0.85637   0.00000   0.00067   0.00007   0.00075  -0.85562
   D43       -2.89500   0.00000   0.00034   0.00004   0.00038  -2.89461
   D44       -0.81445   0.00001   0.00030   0.00005   0.00036  -0.81409
   D45        1.29622   0.00000   0.00030   0.00010   0.00040   1.29662
   D46       -0.91946   0.00000   0.00041   0.00023   0.00065  -0.91881
   D47        1.16109   0.00001   0.00037   0.00024   0.00062   1.16171
   D48       -3.01143   0.00000   0.00037   0.00029   0.00066  -3.01076
   D49        2.85705  -0.00003  -0.00105   0.00010  -0.00095   2.85610
   D50       -1.36852  -0.00002  -0.00142   0.00069  -0.00073  -1.36925
   D51        0.79862  -0.00002  -0.00151   0.00057  -0.00094   0.79768
   D52        0.68020  -0.00001  -0.00089   0.00007  -0.00081   0.67939
   D53        2.73781   0.00001  -0.00126   0.00066  -0.00059   2.73722
   D54       -1.37823   0.00000  -0.00135   0.00055  -0.00080  -1.37904
   D55       -1.29651  -0.00002  -0.00087  -0.00011  -0.00098  -1.29749
   D56        0.76110   0.00000  -0.00124   0.00048  -0.00076   0.76034
   D57        2.92824  -0.00001  -0.00134   0.00037  -0.00097   2.92727
   D58       -0.00847  -0.00001   0.00059  -0.00002   0.00057  -0.00790
   D59       -3.13889   0.00000  -0.00008   0.00001  -0.00008  -3.13897
   D60        3.12920  -0.00001   0.00084   0.00002   0.00086   3.13006
   D61       -0.00121   0.00000   0.00016   0.00005   0.00021  -0.00101
   D62       -0.00136   0.00000   0.00008  -0.00002   0.00006  -0.00130
   D63        3.13513  -0.00001   0.00021   0.00002   0.00023   3.13536
   D64       -3.13901   0.00000  -0.00017  -0.00006  -0.00023  -3.13924
   D65       -0.00253   0.00000  -0.00003  -0.00002  -0.00005  -0.00259
   D66       -3.13060  -0.00001  -0.00153  -0.00013  -0.00166  -3.13225
   D67        0.00438   0.00000  -0.00010  -0.00003  -0.00014   0.00425
   D68        0.02219   0.00001  -0.00221  -0.00011  -0.00231   0.01988
   D69       -3.12601   0.00002  -0.00078  -0.00001  -0.00079  -3.12680
   D70        0.00304   0.00000  -0.00015  -0.00001  -0.00017   0.00287
   D71       -3.13319   0.00000  -0.00011  -0.00006  -0.00017  -3.13335
   D72        3.13952   0.00000  -0.00002   0.00003   0.00001   3.13953
   D73        0.00330   0.00000   0.00002  -0.00002   0.00000   0.00330
   D74       -0.27510   0.00003   0.01362   0.00300   0.01662  -0.25848
   D75        1.87545   0.00004   0.01313   0.00297   0.01610   1.89155
   D76       -2.32910   0.00003   0.01381   0.00310   0.01691  -2.31219
   D77        2.87322   0.00002   0.01217   0.00290   0.01507   2.88830
   D78       -1.25941   0.00003   0.01169   0.00287   0.01455  -1.24486
   D79        0.81922   0.00002   0.01236   0.00300   0.01536   0.83458
   D80       -0.00387  -0.00001  -0.00009   0.00000  -0.00009  -0.00396
   D81        3.12702   0.00000   0.00003   0.00009   0.00012   3.12714
   D82        3.13114   0.00001   0.00133   0.00010   0.00143   3.13257
   D83       -0.02115   0.00001   0.00144   0.00019   0.00163  -0.01951
   D84        0.00020   0.00000   0.00021   0.00002   0.00024   0.00043
   D85       -3.13072   0.00000   0.00010  -0.00007   0.00003  -3.13069
   D86        3.13644   0.00000   0.00017   0.00007   0.00024   3.13668
   D87        0.00552   0.00000   0.00006  -0.00002   0.00003   0.00555
   D88       -1.00315   0.00003   0.00959   0.00542   0.01501  -0.98815
   D89        1.17400  -0.00001   0.00928   0.00520   0.01448   1.18848
   D90       -3.09118   0.00001   0.00911   0.00512   0.01424  -3.07694
   D91        1.09819   0.00002   0.00936   0.00573   0.01509   1.11327
   D92       -3.00784  -0.00002   0.00904   0.00551   0.01456  -2.99329
   D93       -0.98984   0.00000   0.00888   0.00544   0.01432  -0.97552
   D94       -3.08192   0.00001   0.00926   0.00531   0.01457  -3.06735
   D95       -0.90477  -0.00003   0.00895   0.00509   0.01404  -0.89073
   D96        1.11324   0.00000   0.00879   0.00502   0.01380   1.12704
   D97        1.09976   0.00002   0.00051   0.00205   0.00256   1.10232
   D98       -1.01354   0.00000   0.00048   0.00174   0.00222  -1.01133
   D99        3.13500   0.00002   0.00080   0.00211   0.00291   3.13791
   D100      -1.05809   0.00000   0.00076   0.00203   0.00279  -1.05530
   D101       3.11179  -0.00002   0.00073   0.00172   0.00245   3.11424
   D102       0.97715  -0.00001   0.00105   0.00209   0.00315   0.98030
   D103       3.10528   0.00001   0.00024   0.00186   0.00211   3.10739
   D104       0.99198  -0.00001   0.00021   0.00155   0.00177   0.99374
   D105      -1.14266   0.00000   0.00054   0.00192   0.00246  -1.14020
   D106      -1.07238  -0.00003  -0.00327  -0.00379  -0.00707  -1.07945
   D107       0.90795  -0.00003  -0.00298  -0.00362  -0.00660   0.90136
   D108       3.04447  -0.00002  -0.00329  -0.00376  -0.00705   3.03741
   D109       1.06932   0.00000  -0.00354  -0.00363  -0.00716   1.06216
   D110       3.04965   0.00000  -0.00324  -0.00345  -0.00669   3.04296
   D111      -1.09701   0.00000  -0.00356  -0.00359  -0.00715  -1.10416
   D112      -3.05837  -0.00002  -0.00344  -0.00375  -0.00719  -3.06556
   D113      -1.07804  -0.00002  -0.00314  -0.00358  -0.00671  -1.08475
   D114       1.05848  -0.00002  -0.00346  -0.00372  -0.00717   1.05130
   D115      -3.01015   0.00000   0.00007   0.00257   0.00264  -3.00752
   D116      -1.07435   0.00001  -0.00031   0.00561   0.00530  -1.06905
   D117       1.23494   0.00000  -0.00034   0.00232   0.00198   1.23691
   D118      -3.11245   0.00001  -0.00072   0.00535   0.00464  -3.10781
   D119      -0.85575   0.00001   0.00020   0.00253   0.00273  -0.85302
   D120       1.08006   0.00002  -0.00017   0.00557   0.00539   1.08545
   D121       0.46671  -0.00003   0.00126  -0.00050   0.00076   0.46747
   D122       2.59165  -0.00005   0.00143  -0.00052   0.00091   2.59256
   D123      -1.59753  -0.00001   0.00107  -0.00037   0.00070  -1.59683
   D124      -0.94887   0.00000  -0.00229   0.00030  -0.00198  -0.95086
   D125       1.08233   0.00000  -0.00240   0.00190  -0.00049   1.08183
   D126      -1.08802  -0.00002  -0.00177  -0.00202  -0.00378  -1.09180
   D127      -2.90831  -0.00001  -0.00259  -0.00194  -0.00453  -2.91284
   D128       1.90333  -0.00002  -0.00147  -0.00282  -0.00429   1.89903
   D129       1.73984  -0.00002  -0.00219  -0.00261  -0.00480   1.73504
   D130       2.51248  -0.00001  -0.00133   0.00005  -0.00128   2.51119
   D131       0.38523  -0.00001  -0.00078   0.00110   0.00031   0.38555
   D132       0.91534   0.00000  -0.00063   0.00034  -0.00029   0.91504
   D133      -1.21191   0.00000  -0.00008   0.00139   0.00130  -1.21061
   D134      -0.69490   0.00000  -0.00114   0.00033  -0.00081  -0.69570
   D135      -2.82214   0.00000  -0.00059   0.00138   0.00079  -2.82135
   D136      -2.19433   0.00000  -0.00094   0.00031  -0.00063  -2.19497
   D137       1.96160   0.00000  -0.00039   0.00136   0.00097   1.96257
   D138       2.82893   0.00000  -0.00069  -0.00057  -0.00126   2.82767
   D139      -1.62617   0.00000   0.00022  -0.00066  -0.00044  -1.62661
   D140      -0.15991   0.00000  -0.00095   0.00023  -0.00071  -0.16063
   D141       2.75812   0.00001   0.00012   0.00004   0.00016   2.75828
   D142       0.62959   0.00001   0.00044  -0.00028   0.00016   0.62975
   D143      -1.39674   0.00001   0.00029  -0.00044  -0.00016  -1.39690
   D144       1.32407   0.00001   0.00215   0.00016   0.00231   1.32638
   D145      -0.80446   0.00000   0.00248  -0.00017   0.00231  -0.80216
   D146      -2.83079   0.00000   0.00232  -0.00033   0.00199  -2.82880
   D147      -0.32623   0.00001   0.00100  -0.00015   0.00085  -0.32537
   D148      -2.45476   0.00000   0.00133  -0.00047   0.00085  -2.45391
   D149       1.80210   0.00001   0.00117  -0.00064   0.00053   1.80263
   D150      -2.31269   0.00000   0.00328  -0.00634  -0.00305  -2.31574
   D151       0.03556  -0.00001   0.00338  -0.00622  -0.00283   0.03273
   D152       2.88194  -0.00001  -0.00351   0.00774   0.00423   2.88617
   D153       0.76933  -0.00001  -0.00365   0.00826   0.00461   0.77394
   D154      -2.84481   0.00000  -0.00073   0.00052  -0.00021  -2.84503
   D155       1.39003   0.00000  -0.00073   0.00052  -0.00022   1.38982
   D156      -0.74032   0.00000  -0.00065   0.00044  -0.00021  -0.74052
   D157       0.59168   0.00000   0.00064  -0.00025   0.00039   0.59207
   D158       2.63522   0.00001   0.00065  -0.00027   0.00038   2.63560
   D159      -1.52425   0.00000   0.00058  -0.00024   0.00034  -1.52391
   D160       2.31353   0.00000   0.00266  -0.00450  -0.00184   2.31169
   D161       0.24485   0.00000   0.00212  -0.00404  -0.00192   0.24293
   D162      -1.75967  -0.00001   0.00233  -0.00454  -0.00221  -1.76188
         Item               Value     Threshold  Converged?
 Maximum Force            0.000080     0.000450     YES
 RMS     Force            0.000014     0.000300     YES
 Maximum Displacement     0.062349     0.001800     NO 
 RMS     Displacement     0.009529     0.001200     NO 
 Predicted change in Energy=-3.234638D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon May 17 08:56:09 2021, MaxMem=  4294967296 cpu:         2.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
 Stoichiometry    C18H29ClCuN2O6(2+,2)
 Framework group  C1[X(C18H29ClCuN2O6)]
 Deg. of freedom   165
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.87D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -7.519771    0.059245   -0.371917
      2          6           0       -6.309110    0.632258   -0.583482
      3          6           0       -5.208052   -0.161946   -1.009910
      4          6           0       -5.393235   -1.564512   -1.224177
      5          6           0       -6.604783   -2.134100   -1.013226
      6          6           0       -7.681805   -1.331351   -0.580924
      7          6           0       -3.885341    0.458494   -1.272810
      8          6           0       -2.786405   -0.078133   -0.346272
      9          1           0       -3.950617    1.536820   -1.190450
     10          1           0       -3.609398    0.215606   -2.299151
     11          1           0       -6.161080    1.685699   -0.430891
     12          1           0       -8.643789   -1.781758   -0.411512
     13          1           0       -8.359626    0.645035   -0.046613
     14          1           0       -4.561837   -2.154857   -1.564685
     15          1           0       -6.757460   -3.185125   -1.174018
     16          1           0        8.590824   -0.479385    0.765252
     17          6           0        7.714503   -0.779848    0.217176
     18          6           0        6.466914   -0.314726    0.606426
     19          6           0        7.830513   -1.629684   -0.868310
     20          1           0        4.012251    0.257045    1.322148
     21          1           0        6.385978    0.338272    1.459750
     22          1           0        8.797320   -1.993421   -1.170634
     23          1           0        4.443745    2.465692    0.153314
     24          1           0        5.182376    1.786685   -1.139246
     25          6           0        5.321750   -0.691175   -0.083395
     26          6           0        6.692950   -2.015416   -1.561763
     27          7           0        4.278709    2.033292   -0.750136
     28          6           0        3.964813   -0.178861    0.328397
     29          6           0        5.450159   -1.549760   -1.171553
     30          1           0        6.774000   -2.682416   -2.402747
     31          1           0        2.032917    1.825775    0.715126
     32          6           0        3.383228    0.835794   -0.644082
     33          1           0        4.571937   -1.864059   -1.711463
     34          1           0        3.252737   -0.993226    0.379937
     35          6           0        1.986542    1.334976   -0.254478
     36          8           0        1.605956    2.366334   -1.156156
     37          1           0        1.430971    1.969743   -2.009588
     38          1           0        3.331039    0.420062   -1.644101
     39          8           0        1.137476    0.281653   -0.284360
     40         29           0       -0.304610    0.140547    0.818402
     41         17           0        0.915152    0.095765    2.621076
     42          8           0       -0.279529   -2.174449   -0.007194
     43          8           0       -1.060192    3.295294   -0.811336
     44          1           0        3.850336    2.735211   -1.345831
     45          6           0       -2.972524    0.265756    1.118033
     46          8           0       -4.045889   -0.483710    1.586576
     47          8           0       -1.806445   -0.079427    1.786073
     48          1           0       -4.364398   -0.117788    2.407115
     49          7           0       -1.462340    0.459392   -0.678961
     50          1           0       -1.038918    0.007868   -1.476027
     51          1           0       -2.716375   -1.156782   -0.413497
     52          1           0       -3.182491    1.329410    1.244141
     53          1           0       -0.511200   -2.902822    0.562883
     54          1           0       -1.381711    3.967013   -1.405131
     55          1           0       -0.104780    3.269654   -0.912744
     56          1           0        0.603023   -2.355179   -0.320895
     57          1           0       -1.467370    1.470954   -0.839924
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.3584908      0.0559478      0.0549792
 Leave Link  202 at Mon May 17 08:56:10 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   897 symmetry adapted cartesian basis functions of A   symmetry.
 There are   863 symmetry adapted basis functions of A   symmetry.
   863 basis functions,  1344 primitive gaussians,   897 cartesian basis functions
   122 alpha electrons      121 beta electrons
       nuclear repulsion energy      3585.7169147130 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   57 NActive=   57 NUniq=   57 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   57.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      57
 GePol: Total number of spheres                      =      57
 GePol: Number of exposed spheres                    =      57 (100.00%)
 GePol: Number of points                             =    4043
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.19D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     308
 GePol: Fraction of low-weight points (<1% of avg)   =       7.62%
 GePol: Cavity surface area                          =    525.199 Ang**2
 GePol: Cavity volume                                =    580.293 Ang**3
 Leave Link  301 at Mon May 17 08:56:10 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   863 RedAO= T EigKep=  1.02D-06  NBF=   863
 NBsUse=   861 1.00D-06 EigRej=  5.60D-07 NBFU=   861
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   826   826   826   827   827 MxSgAt=    57 MxSgA2=    57.
 Leave Link  302 at Mon May 17 08:56:12 2021, MaxMem=  4294967296 cpu:        32.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon May 17 08:56:12 2021, MaxMem=  4294967296 cpu:         3.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-37438.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999976   -0.006889   -0.000050   -0.000109 Ang=  -0.79 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7772 S= 0.5135
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3365.36803961228    
 Leave Link  401 at Mon May 17 08:56:27 2021, MaxMem=  4294967296 cpu:       206.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     2453424 IEndB=     2453424 NGot=  4294967296 MDV=  4293336019
 LenX=  4293336019 LenY=  4292530513
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 720000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    49037547.
 Iteration    1 A*A^-1 deviation from unit magnitude is 9.55D-15 for   4042.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.61D-15 for   2217   1266.
 Iteration    1 A^-1*A deviation from unit magnitude is 9.99D-15 for   4042.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.24D-11 for   3742   3716.
 E= -3364.12931470799    
 DIIS: error= 4.97D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3364.12931470799     IErMin= 1 ErrMin= 4.97D-04
 ErrMax= 4.97D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-03 BMatP= 1.59D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.97D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.439 Goal=   None    Shift=    0.000
 Gap=     0.438 Goal=   None    Shift=    0.000
 RMSDP=6.70D-04 MaxDP=8.34D-02              OVMax= 4.04D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.61D-04    CP:  1.00D+00
 E= -3364.12996522089     Delta-E=       -0.000650512899 Rises=F Damp=F
 DIIS: error= 9.08D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3364.12996522089     IErMin= 2 ErrMin= 9.08D-05
 ErrMax= 9.08D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-05 BMatP= 1.59D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.721D-01 0.107D+01
 Coeff:     -0.721D-01 0.107D+01
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=8.89D-05 MaxDP=1.45D-02 DE=-6.51D-04 OVMax= 9.28D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.39D-05    CP:  1.00D+00  1.09D+00
 E= -3364.12998065303     Delta-E=       -0.000015432147 Rises=F Damp=F
 DIIS: error= 5.93D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3364.12998065303     IErMin= 3 ErrMin= 5.93D-05
 ErrMax= 5.93D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-05 BMatP= 3.62D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.490D-01 0.525D+00 0.524D+00
 Coeff:     -0.490D-01 0.525D+00 0.524D+00
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=2.63D-05 MaxDP=5.90D-03 DE=-1.54D-05 OVMax= 4.27D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.09D-05    CP:  1.00D+00  1.10D+00  9.97D-01
 E= -3364.12998419043     Delta-E=       -0.000003537401 Rises=F Damp=F
 DIIS: error= 5.71D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3364.12998419043     IErMin= 4 ErrMin= 5.71D-05
 ErrMax= 5.71D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-05 BMatP= 2.62D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.226D-01 0.187D+00 0.374D+00 0.462D+00
 Coeff:     -0.226D-01 0.187D+00 0.374D+00 0.462D+00
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=1.23D-05 MaxDP=2.25D-03 DE=-3.54D-06 OVMax= 2.89D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  9.61D-06    CP:  1.00D+00  1.10D+00  1.02D+00  9.39D-01
 E= -3364.12998497541     Delta-E=       -0.000000784980 Rises=F Damp=F
 DIIS: error= 2.40D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3364.12998497541     IErMin= 5 ErrMin= 2.40D-05
 ErrMax= 2.40D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-06 BMatP= 1.10D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.286D-02-0.745D-01 0.749D-01 0.348D+00 0.649D+00
 Coeff:      0.286D-02-0.745D-01 0.749D-01 0.348D+00 0.649D+00
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=6.31D-06 MaxDP=1.41D-03 DE=-7.85D-07 OVMax= 9.75D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.67D-06    CP:  1.00D+00  1.10D+00  1.08D+00  1.00D+00  6.32D-01
 E= -3364.12998527659     Delta-E=       -0.000000301172 Rises=F Damp=F
 DIIS: error= 3.66D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3364.12998527659     IErMin= 6 ErrMin= 3.66D-06
 ErrMax= 3.66D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-08 BMatP= 2.27D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.204D-02-0.360D-01 0.114D-01 0.105D+00 0.243D+00 0.675D+00
 Coeff:      0.204D-02-0.360D-01 0.114D-01 0.105D+00 0.243D+00 0.675D+00
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=1.37D-06 MaxDP=2.08D-04 DE=-3.01D-07 OVMax= 3.28D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.22D-06    CP:  1.00D+00  1.10D+00  1.09D+00  9.96D-01  6.73D-01
                    CP:  1.01D+00
 E= -3364.12998529732     Delta-E=       -0.000000020729 Rises=F Damp=F
 DIIS: error= 1.98D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3364.12998529732     IErMin= 7 ErrMin= 1.98D-06
 ErrMax= 1.98D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-08 BMatP= 5.35D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.279D-04 0.634D-02-0.147D-01-0.491D-01-0.827D-01 0.213D+00
 Coeff-Com:  0.927D+00
 Coeff:     -0.279D-04 0.634D-02-0.147D-01-0.491D-01-0.827D-01 0.213D+00
 Coeff:      0.927D+00
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=5.74D-07 MaxDP=6.44D-05 DE=-2.07D-08 OVMax= 3.84D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.82D-07    CP:  1.00D+00  1.10D+00  1.09D+00  9.99D-01  6.65D-01
                    CP:  1.11D+00  9.81D-01
 E= -3364.12998530873     Delta-E=       -0.000000011419 Rises=F Damp=F
 DIIS: error= 9.38D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3364.12998530873     IErMin= 8 ErrMin= 9.38D-07
 ErrMax= 9.38D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-09 BMatP= 1.19D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.372D-03 0.883D-02-0.770D-02-0.349D-01-0.764D-01-0.410D-01
 Coeff-Com:  0.346D+00 0.805D+00
 Coeff:     -0.372D-03 0.883D-02-0.770D-02-0.349D-01-0.764D-01-0.410D-01
 Coeff:      0.346D+00 0.805D+00
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=3.58D-07 MaxDP=5.81D-05 DE=-1.14D-08 OVMax= 2.64D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.64D-07    CP:  1.00D+00  1.10D+00  1.09D+00  1.00D+00  6.63D-01
                    CP:  1.13D+00  1.01D+00  1.18D+00
 E= -3364.12998531301     Delta-E=       -0.000000004279 Rises=F Damp=F
 DIIS: error= 6.84D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3364.12998531301     IErMin= 9 ErrMin= 6.84D-07
 ErrMax= 6.84D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-09 BMatP= 4.41D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.189D-03 0.116D-02 0.449D-02 0.963D-02 0.689D-02-0.151D+00
 Coeff-Com: -0.351D+00 0.394D+00 0.109D+01
 Coeff:     -0.189D-03 0.116D-02 0.449D-02 0.963D-02 0.689D-02-0.151D+00
 Coeff:     -0.351D+00 0.394D+00 0.109D+01
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=3.54D-07 MaxDP=5.31D-05 DE=-4.28D-09 OVMax= 3.62D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.34D-07    CP:  1.00D+00  1.10D+00  1.09D+00  1.00D+00  6.61D-01
                    CP:  1.16D+00  1.10D+00  1.61D+00  1.27D+00
 E= -3364.12998531702     Delta-E=       -0.000000004003 Rises=F Damp=F
 DIIS: error= 3.16D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3364.12998531702     IErMin=10 ErrMin= 3.16D-07
 ErrMax= 3.16D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.90D-10 BMatP= 2.01D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.759D-04-0.331D-02 0.535D-02 0.189D-01 0.358D-01-0.551D-01
 Coeff-Com: -0.299D+00-0.179D+00 0.533D+00 0.943D+00
 Coeff:      0.759D-04-0.331D-02 0.535D-02 0.189D-01 0.358D-01-0.551D-01
 Coeff:     -0.299D+00-0.179D+00 0.533D+00 0.943D+00
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=2.64D-07 MaxDP=3.88D-05 DE=-4.00D-09 OVMax= 3.05D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.23D-07    CP:  1.00D+00  1.10D+00  1.09D+00  9.99D-01  6.60D-01
                    CP:  1.15D+00  1.12D+00  1.88D+00  1.75D+00  1.32D+00
 E= -3364.12998531811     Delta-E=       -0.000000001095 Rises=F Damp=F
 DIIS: error= 2.40D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3364.12998531811     IErMin=11 ErrMin= 2.40D-07
 ErrMax= 2.40D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-10 BMatP= 6.90D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.739D-04-0.170D-02 0.131D-02 0.636D-02 0.133D-01 0.862D-02
 Coeff-Com: -0.494D-01-0.172D+00 0.180D-02 0.395D+00 0.796D+00
 Coeff:      0.739D-04-0.170D-02 0.131D-02 0.636D-02 0.133D-01 0.862D-02
 Coeff:     -0.494D-01-0.172D+00 0.180D-02 0.395D+00 0.796D+00
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=1.24D-07 MaxDP=3.33D-05 DE=-1.10D-09 OVMax= 1.64D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  6.30D-08    CP:  1.00D+00  1.10D+00  1.09D+00  1.00D+00  6.63D-01
                    CP:  1.14D+00  1.12D+00  1.97D+00  1.87D+00  1.46D+00
                    CP:  1.06D+00
 E= -3364.12998531849     Delta-E=       -0.000000000375 Rises=F Damp=F
 DIIS: error= 2.07D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3364.12998531849     IErMin=12 ErrMin= 2.07D-07
 ErrMax= 2.07D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-11 BMatP= 1.54D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.365D-05 0.212D-03-0.613D-03-0.199D-02-0.364D-02 0.115D-01
 Coeff-Com:  0.453D-01-0.126D-01-0.863D-01-0.856D-01 0.157D+00 0.977D+00
 Coeff:      0.365D-05 0.212D-03-0.613D-03-0.199D-02-0.364D-02 0.115D-01
 Coeff:      0.453D-01-0.126D-01-0.863D-01-0.856D-01 0.157D+00 0.977D+00
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=5.01D-08 MaxDP=6.90D-06 DE=-3.75D-10 OVMax= 1.31D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.10D-08    CP:  1.00D+00  1.10D+00  1.09D+00  1.00D+00  6.63D-01
                    CP:  1.15D+00  1.13D+00  1.99D+00  1.92D+00  1.52D+00
                    CP:  1.21D+00  1.32D+00
 E= -3364.12998531833     Delta-E=        0.000000000152 Rises=F Damp=F
 DIIS: error= 1.75D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -3364.12998531849     IErMin=13 ErrMin= 1.75D-07
 ErrMax= 1.75D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-11 BMatP= 4.62D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.299D-04 0.782D-03-0.683D-03-0.336D-02-0.678D-02 0.115D-03
 Coeff-Com:  0.364D-01 0.607D-01-0.227D-01-0.189D+00-0.300D+00 0.325D+00
 Coeff-Com:  0.110D+01
 Coeff:     -0.299D-04 0.782D-03-0.683D-03-0.336D-02-0.678D-02 0.115D-03
 Coeff:      0.364D-01 0.607D-01-0.227D-01-0.189D+00-0.300D+00 0.325D+00
 Coeff:      0.110D+01
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=5.51D-08 MaxDP=8.36D-06 DE= 1.52D-10 OVMax= 1.54D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.49D-08    CP:  1.00D+00  1.10D+00  1.09D+00  1.00D+00  6.62D-01
                    CP:  1.15D+00  1.14D+00  2.01D+00  1.96D+00  1.58D+00
                    CP:  1.31D+00  1.67D+00  1.90D+00
 E= -3364.12998531865     Delta-E=       -0.000000000321 Rises=F Damp=F
 DIIS: error= 1.39D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3364.12998531865     IErMin=14 ErrMin= 1.39D-07
 ErrMax= 1.39D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-11 BMatP= 3.15D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.238D-05-0.155D-03 0.487D-03 0.138D-02 0.239D-02-0.757D-02
 Coeff-Com: -0.303D-01 0.352D-02 0.606D-01 0.734D-01-0.122D+00-0.677D+00
 Coeff-Com: -0.114D-01 0.171D+01
 Coeff:     -0.238D-05-0.155D-03 0.487D-03 0.138D-02 0.239D-02-0.757D-02
 Coeff:     -0.303D-01 0.352D-02 0.606D-01 0.734D-01-0.122D+00-0.677D+00
 Coeff:     -0.114D-01 0.171D+01
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=8.00D-08 MaxDP=1.21D-05 DE=-3.21D-10 OVMax= 2.25D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.57D-08    CP:  1.00D+00  1.10D+00  1.09D+00  1.00D+00  6.62D-01
                    CP:  1.15D+00  1.15D+00  2.05D+00  2.01D+00  1.61D+00
                    CP:  1.43D+00  2.22D+00  3.00D+00  2.44D+00
 E= -3364.12998531883     Delta-E=       -0.000000000172 Rises=F Damp=F
 DIIS: error= 9.05D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3364.12998531883     IErMin=15 ErrMin= 9.05D-08
 ErrMax= 9.05D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-11 BMatP= 2.04D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.101D-04-0.334D-03 0.435D-03 0.165D-02 0.312D-02-0.232D-02
 Coeff-Com: -0.230D-01-0.208D-01 0.256D-01 0.996D-01 0.549D-01-0.339D+00
 Coeff-Com: -0.382D+00 0.531D+00 0.105D+01
 Coeff:      0.101D-04-0.334D-03 0.435D-03 0.165D-02 0.312D-02-0.232D-02
 Coeff:     -0.230D-01-0.208D-01 0.256D-01 0.996D-01 0.549D-01-0.339D+00
 Coeff:     -0.382D+00 0.531D+00 0.105D+01
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=5.16D-08 MaxDP=9.05D-06 DE=-1.72D-10 OVMax= 1.30D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.58D-08    CP:  1.00D+00  1.10D+00  1.09D+00  1.00D+00  6.61D-01
                    CP:  1.15D+00  1.15D+00  2.07D+00  2.05D+00  1.63D+00
                    CP:  1.46D+00  2.49D+00  3.00D+00  3.00D+00  2.06D+00
 E= -3364.12998531877     Delta-E=        0.000000000059 Rises=F Damp=F
 DIIS: error= 6.45D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -3364.12998531883     IErMin=16 ErrMin= 6.45D-08
 ErrMax= 6.45D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-11 BMatP= 1.37D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.437D-05-0.218D-04-0.823D-04-0.280D-03-0.326D-03 0.339D-02
 Coeff-Com:  0.901D-02-0.745D-02-0.269D-01-0.205D-02 0.731D-01 0.259D+00
 Coeff-Com: -0.990D-01-0.792D+00 0.410D+00 0.117D+01
 Coeff:      0.437D-05-0.218D-04-0.823D-04-0.280D-03-0.326D-03 0.339D-02
 Coeff:      0.901D-02-0.745D-02-0.269D-01-0.205D-02 0.731D-01 0.259D+00
 Coeff:     -0.990D-01-0.792D+00 0.410D+00 0.117D+01
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=4.77D-08 MaxDP=7.36D-06 DE= 5.91D-11 OVMax= 1.03D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.63D-08    CP:  1.00D+00  1.10D+00  1.09D+00  1.00D+00  6.61D-01
                    CP:  1.15D+00  1.16D+00  2.08D+00  2.08D+00  1.65D+00
                    CP:  1.52D+00  2.73D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.02D+00
 E= -3364.12998531885     Delta-E=       -0.000000000086 Rises=F Damp=F
 DIIS: error= 5.35D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3364.12998531885     IErMin=17 ErrMin= 5.35D-08
 ErrMax= 5.35D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-11 BMatP= 1.16D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.225D-05 0.120D-03-0.185D-03-0.740D-03-0.133D-02 0.217D-02
 Coeff-Com:  0.119D-01 0.546D-02-0.201D-01-0.370D-01 0.703D-03 0.220D+00
 Coeff-Com:  0.122D+00-0.508D+00-0.206D+00 0.365D+00 0.105D+01
 Coeff:     -0.225D-05 0.120D-03-0.185D-03-0.740D-03-0.133D-02 0.217D-02
 Coeff:      0.119D-01 0.546D-02-0.201D-01-0.370D-01 0.703D-03 0.220D+00
 Coeff:      0.122D+00-0.508D+00-0.206D+00 0.365D+00 0.105D+01
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=3.42D-08 MaxDP=4.91D-06 DE=-8.64D-11 OVMax= 5.67D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.68D-08    CP:  1.00D+00  1.10D+00  1.09D+00  1.00D+00  6.61D-01
                    CP:  1.15D+00  1.16D+00  2.09D+00  2.09D+00  1.66D+00
                    CP:  1.56D+00  2.90D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.67D+00  2.18D+00
 E= -3364.12998531875     Delta-E=        0.000000000107 Rises=F Damp=F
 DIIS: error= 5.62D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -3364.12998531885     IErMin=17 ErrMin= 5.35D-08
 ErrMax= 5.62D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.87D-12 BMatP= 1.01D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.150D-05 0.659D-04-0.918D-04-0.381D-03-0.701D-03 0.960D-03
 Coeff-Com:  0.578D-02 0.337D-02-0.908D-02-0.193D-01-0.526D-02 0.101D+00
 Coeff-Com:  0.756D-01-0.225D+00-0.121D+00 0.987D-01 0.570D+00 0.525D+00
 Coeff:     -0.150D-05 0.659D-04-0.918D-04-0.381D-03-0.701D-03 0.960D-03
 Coeff:      0.578D-02 0.337D-02-0.908D-02-0.193D-01-0.526D-02 0.101D+00
 Coeff:      0.756D-01-0.225D+00-0.121D+00 0.987D-01 0.570D+00 0.525D+00
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=9.27D-09 MaxDP=1.06D-06 DE= 1.07D-10 OVMax= 1.27D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.54D-09    CP:  1.00D+00  1.10D+00  1.09D+00  1.00D+00  6.61D-01
                    CP:  1.15D+00  1.16D+00  2.09D+00  2.09D+00  1.66D+00
                    CP:  1.58D+00  2.94D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.84D+00  2.49D+00  1.26D+00
 E= -3364.12998531894     Delta-E=       -0.000000000198 Rises=F Damp=F
 DIIS: error= 5.53D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -3364.12998531894     IErMin=17 ErrMin= 5.35D-08
 ErrMax= 5.53D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.93D-12 BMatP= 9.87D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.503D-05 0.175D-03-0.223D-03-0.877D-03-0.172D-02 0.152D-02
 Coeff-Com:  0.124D-01 0.106D-01-0.158D-01-0.499D-01-0.300D-01 0.192D+00
 Coeff-Com:  0.215D+00-0.354D+00-0.442D+00-0.210D-01 0.146D+01 0.302D+01
 Coeff-Com: -0.299D+01
 Coeff:     -0.503D-05 0.175D-03-0.223D-03-0.877D-03-0.172D-02 0.152D-02
 Coeff:      0.124D-01 0.106D-01-0.158D-01-0.499D-01-0.300D-01 0.192D+00
 Coeff:      0.215D+00-0.354D+00-0.442D+00-0.210D-01 0.146D+01 0.302D+01
 Coeff:     -0.299D+01
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=2.59D-08 MaxDP=3.04D-06 DE=-1.98D-10 OVMax= 3.68D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.97D-09    CP:  1.00D+00  1.10D+00  1.09D+00  1.00D+00  6.61D-01
                    CP:  1.15D+00  1.16D+00  2.09D+00  2.09D+00  1.65D+00
                    CP:  1.55D+00  2.87D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.40D+00  1.60D+00  5.79D-01 -2.07D+00
 E= -3364.12998531891     Delta-E=        0.000000000039 Rises=F Damp=F
 DIIS: error= 5.40D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3364.12998531894     IErMin=17 ErrMin= 5.35D-08
 ErrMax= 5.40D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.67D-12 BMatP= 9.87D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-8.13D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-8.33D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-8.40D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-8.40D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-9.08D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.725D-03-0.216D-02 0.199D-02 0.112D-01-0.380D-02-0.439D-01
 Coeff-Com: -0.111D+00 0.991D-01 0.353D+00-0.275D+00-0.751D+00 0.259D+00
 Coeff-Com:  0.518D+01-0.789D+01 0.417D+01
 Coeff:     -0.725D-03-0.216D-02 0.199D-02 0.112D-01-0.380D-02-0.439D-01
 Coeff:     -0.111D+00 0.991D-01 0.353D+00-0.275D+00-0.751D+00 0.259D+00
 Coeff:      0.518D+01-0.789D+01 0.417D+01
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=8.52D-08 MaxDP=9.95D-06 DE= 3.91D-11 OVMax= 1.21D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3364.12998531831     Delta-E=        0.000000000598 Rises=F Damp=F
 DIIS: error= 5.22D-08 at cycle  21 NSaved=  16.
 NSaved=16 IEnMin=14 EnMin= -3364.12998531894     IErMin=16 ErrMin= 5.22D-08
 ErrMax= 5.22D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.99D-12 BMatP= 9.67D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-9.38D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.175D-03 0.185D-02 0.830D-02-0.392D-02-0.327D-01-0.181D+00
 Coeff-Com:  0.952D-03 0.618D+00-0.283D-01-0.103D+01-0.848D+00 0.469D+01
 Coeff-Com: -0.871D+01 0.515D+01 0.137D+01
 Coeff:     -0.175D-03 0.185D-02 0.830D-02-0.392D-02-0.327D-01-0.181D+00
 Coeff:      0.952D-03 0.618D+00-0.283D-01-0.103D+01-0.848D+00 0.469D+01
 Coeff:     -0.871D+01 0.515D+01 0.137D+01
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=6.94D-07 MaxDP=9.78D-05 DE= 5.98D-10 OVMax= 2.15D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  6.94D-07    CP:  1.00D+00
 E= -3364.12998531834     Delta-E=       -0.000000000028 Rises=F Damp=F
 DIIS: error= 5.08D-08 at cycle  22 NSaved=  16.
 NSaved=16 IEnMin=13 EnMin= -3364.12998531894     IErMin=16 ErrMin= 5.08D-08
 ErrMax= 5.08D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.16D-12 BMatP= 8.99D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.460D-02-0.102D-01 0.913D-02 0.384D-01 0.182D-01-0.220D+00
 Coeff-Com: -0.240D+00 0.463D+00 0.768D+00-0.850D-01-0.280D+01-0.397D+01
 Coeff-Com:  0.220D+01 0.139D+01 0.207D+01 0.138D+01
 Coeff:     -0.460D-02-0.102D-01 0.913D-02 0.384D-01 0.182D-01-0.220D+00
 Coeff:     -0.240D+00 0.463D+00 0.768D+00-0.850D-01-0.280D+01-0.397D+01
 Coeff:      0.220D+01 0.139D+01 0.207D+01 0.138D+01
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=1.09D-06 MaxDP=1.54D-04 DE=-2.82D-11 OVMax= 4.07D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  8.00D-08    CP:  1.00D+00  2.56D+00
 E= -3364.12998531798     Delta-E=        0.000000000357 Rises=F Damp=F
 DIIS: error= 3.27D-08 at cycle  23 NSaved=  17.
 NSaved=17 IEnMin=13 EnMin= -3364.12998531894     IErMin=17 ErrMin= 3.27D-08
 ErrMax= 3.27D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-12 BMatP= 8.16D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 17 BigCof=   11.02 CofMax=   10.00 Det=-1.10D-14
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=   11.00 CofMax=   10.00 Det=-1.10D-14
 Inversion failed.  Reducing to 15 matrices.
 Large coefficients: NSaved= 15 BigCof=   10.58 CofMax=   10.00 Det=-1.13D-14
 Inversion failed.  Reducing to 14 matrices.
 Large coefficients: NSaved= 14 BigCof=   10.07 CofMax=   10.00 Det=-1.24D-14
 Inversion failed.  Reducing to 13 matrices.
 Coeff-Com:  0.193D-01 0.553D-01-0.819D-01-0.277D+00 0.463D+00 0.737D+00
 Coeff-Com: -0.889D+00-0.685D+01 0.100D+02-0.520D+01 0.631D+00 0.112D+01
 Coeff-Com:  0.129D+01
 Coeff:      0.193D-01 0.553D-01-0.819D-01-0.277D+00 0.463D+00 0.737D+00
 Coeff:     -0.889D+00-0.685D+01 0.100D+02-0.520D+01 0.631D+00 0.112D+01
 Coeff:      0.129D+01
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=3.85D-07 MaxDP=3.79D-05 DE= 3.57D-10 OVMax= 4.91D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.55D-07    CP:  1.00D+00  2.44D+00  3.00D+00
 E= -3364.12998531780     Delta-E=        0.000000000183 Rises=F Damp=F
 DIIS: error= 2.26D-08 at cycle  24 NSaved=  14.
 NSaved=14 IEnMin= 9 EnMin= -3364.12998531894     IErMin=14 ErrMin= 2.26D-08
 ErrMax= 2.26D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-12 BMatP= 4.56D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.441D-02-0.176D-02 0.285D-02-0.599D-01 0.234D-01 0.101D+00
 Coeff-Com:  0.144D+00-0.617D+00 0.149D+01-0.106D+01 0.134D-01-0.269D+00
 Coeff-Com: -0.693D-01 0.130D+01
 Coeff:      0.441D-02-0.176D-02 0.285D-02-0.599D-01 0.234D-01 0.101D+00
 Coeff:      0.144D+00-0.617D+00 0.149D+01-0.106D+01 0.134D-01-0.269D+00
 Coeff:     -0.693D-01 0.130D+01
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=1.07D-06 MaxDP=1.60D-04 DE= 1.83D-10 OVMax= 1.90D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  7.57D-08    CP:  1.00D+00  9.75D-01  3.00D+00  2.33D+00
 E= -3364.12998531786     Delta-E=       -0.000000000065 Rises=F Damp=F
 DIIS: error= 2.62D-08 at cycle  25 NSaved=  15.
 NSaved=15 IEnMin= 9 EnMin= -3364.12998531894     IErMin=14 ErrMin= 2.26D-08
 ErrMax= 2.62D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.83D-13 BMatP= 1.34D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.110D-01-0.188D-01 0.588D-01 0.845D-01-0.185D+00-0.265D+00
 Coeff-Com:  0.427D+00 0.230D+01-0.291D+01 0.110D+01-0.437D-01-0.511D+00
 Coeff-Com: -0.596D+00 0.655D+00 0.909D+00
 Coeff:     -0.110D-01-0.188D-01 0.588D-01 0.845D-01-0.185D+00-0.265D+00
 Coeff:      0.427D+00 0.230D+01-0.291D+01 0.110D+01-0.437D-01-0.511D+00
 Coeff:     -0.596D+00 0.655D+00 0.909D+00
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=3.43D-07 MaxDP=5.29D-05 DE=-6.46D-11 OVMax= 1.00D-05

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  4.26D-08    CP:  1.00D+00  5.37D-01  3.00D+00  2.83D+00  2.00D+00
 E= -3364.12998531782     Delta-E=        0.000000000045 Rises=F Damp=F
 DIIS: error= 1.18D-08 at cycle  26 NSaved=  16.
 NSaved=16 IEnMin= 9 EnMin= -3364.12998531894     IErMin=16 ErrMin= 1.18D-08
 ErrMax= 1.18D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-13 BMatP= 6.83D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-6.86D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.746D-02-0.534D-02 0.220D-01 0.882D-02-0.500D-01-0.453D-01
 Coeff-Com:  0.145D+00 0.528D+00-0.502D+00 0.710D-01-0.614D-01-0.109D+00
 Coeff-Com: -0.880D-01 0.180D+00 0.914D+00
 Coeff:     -0.746D-02-0.534D-02 0.220D-01 0.882D-02-0.500D-01-0.453D-01
 Coeff:      0.145D+00 0.528D+00-0.502D+00 0.710D-01-0.614D-01-0.109D+00
 Coeff:     -0.880D-01 0.180D+00 0.914D+00
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=2.17D-07 MaxDP=3.08D-05 DE= 4.46D-11 OVMax= 1.87D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  8.97D-09    CP:  1.00D+00  8.45D-01  3.00D+00  2.70D+00  2.12D+00
                    CP:  1.45D+00
 E= -3364.12998531775     Delta-E=        0.000000000062 Rises=F Damp=F
 DIIS: error= 1.01D-08 at cycle  27 NSaved=  16.
 NSaved=16 IEnMin= 9 EnMin= -3364.12998531894     IErMin=16 ErrMin= 1.01D-08
 ErrMax= 1.01D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-13 BMatP= 2.54D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-8.42D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.338D-02-0.312D-02 0.219D-01 0.210D-01-0.671D-01-0.860D-01
 Coeff-Com:  0.146D+00 0.750D+00-0.927D+00 0.318D+00-0.800D-01-0.842D-01
 Coeff-Com: -0.626D-01 0.169D+00 0.888D+00
 Coeff:     -0.338D-02-0.312D-02 0.219D-01 0.210D-01-0.671D-01-0.860D-01
 Coeff:      0.146D+00 0.750D+00-0.927D+00 0.318D+00-0.800D-01-0.842D-01
 Coeff:     -0.626D-01 0.169D+00 0.888D+00
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=1.24D-08 MaxDP=1.63D-06 DE= 6.18D-11 OVMax= 1.16D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  3.96D-09    CP:  1.00D+00  8.54D-01  3.00D+00  2.73D+00  2.05D+00
                    CP:  1.48D+00  1.42D+00
 E= -3364.12998531774     Delta-E=        0.000000000018 Rises=F Damp=F
 DIIS: error= 9.08D-09 at cycle  28 NSaved=  16.
 NSaved=16 IEnMin= 9 EnMin= -3364.12998531894     IErMin=16 ErrMin= 9.08D-09
 ErrMax= 9.08D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-13 BMatP= 1.69D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-8.65D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.106D-02-0.384D-02 0.340D-02 0.622D-02-0.145D-01-0.187D-01
 Coeff-Com:  0.575D-01 0.300D+00-0.347D+00 0.122D+00-0.497D-01-0.481D-01
 Coeff-Com: -0.443D-01 0.147D+00 0.890D+00
 Coeff:     -0.106D-02-0.384D-02 0.340D-02 0.622D-02-0.145D-01-0.187D-01
 Coeff:      0.575D-01 0.300D+00-0.347D+00 0.122D+00-0.497D-01-0.481D-01
 Coeff:     -0.443D-01 0.147D+00 0.890D+00
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=3.57D-08 MaxDP=5.30D-06 DE= 1.82D-11 OVMax= 6.03D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  2.12D-09    CP:  1.00D+00  9.05D-01  3.00D+00  2.72D+00  2.01D+00
                    CP:  1.42D+00  1.53D+00  1.13D+00
 E= -3364.12998531781     Delta-E=       -0.000000000073 Rises=F Damp=F
 DIIS: error= 7.58D-09 at cycle  29 NSaved=  16.
 NSaved=16 IEnMin= 9 EnMin= -3364.12998531894     IErMin=16 ErrMin= 7.58D-09
 ErrMax= 7.58D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.59D-14 BMatP= 1.18D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-8.57D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.151D-02-0.181D-02 0.108D-01 0.151D-01-0.375D-01-0.550D-01
 Coeff-Com:  0.678D-01 0.458D+00-0.609D+00 0.243D+00-0.280D-01-0.429D-01
 Coeff-Com: -0.542D-01 0.253D+00 0.782D+00
 Coeff:     -0.151D-02-0.181D-02 0.108D-01 0.151D-01-0.375D-01-0.550D-01
 Coeff:      0.678D-01 0.458D+00-0.609D+00 0.243D+00-0.280D-01-0.429D-01
 Coeff:     -0.542D-01 0.253D+00 0.782D+00
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=8.15D-09 MaxDP=1.07D-06 DE=-7.28D-11 OVMax= 3.83D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  1.20D-09    CP:  1.00D+00  9.16D-01  3.00D+00  2.72D+00  1.99D+00
                    CP:  1.39D+00  1.52D+00  1.36D+00  1.60D+00
 E= -3364.12998531786     Delta-E=       -0.000000000055 Rises=F Damp=F
 DIIS: error= 7.16D-09 at cycle  30 NSaved=  16.
 NSaved=16 IEnMin= 9 EnMin= -3364.12998531894     IErMin=16 ErrMin= 7.16D-09
 ErrMax= 7.16D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.00D-14 BMatP= 9.59D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-8.37D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.159D-03-0.231D-02-0.203D-03 0.365D-02-0.473D-02-0.734D-02
 Coeff-Com:  0.260D-01 0.163D+00-0.201D+00 0.865D-01-0.273D-01-0.287D-01
 Coeff-Com: -0.293D-01 0.121D+00 0.901D+00
 Coeff:     -0.159D-03-0.231D-02-0.203D-03 0.365D-02-0.473D-02-0.734D-02
 Coeff:      0.260D-01 0.163D+00-0.201D+00 0.865D-01-0.273D-01-0.287D-01
 Coeff:     -0.293D-01 0.121D+00 0.901D+00
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=1.58D-08 MaxDP=2.23D-06 DE=-5.55D-11 OVMax= 2.66D-07

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  1.05D-09    CP:  1.00D+00  9.37D-01  3.00D+00  2.72D+00  1.96D+00
                    CP:  1.30D+00  1.53D+00  1.18D+00  2.57D+00  1.64D+00
 E= -3364.12998531775     Delta-E=        0.000000000116 Rises=F Damp=F
 DIIS: error= 6.42D-09 at cycle  31 NSaved=  16.
 NSaved=16 IEnMin= 9 EnMin= -3364.12998531894     IErMin=16 ErrMin= 6.42D-09
 ErrMax= 6.42D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.83D-14 BMatP= 7.00D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-5.86D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.808D-03-0.813D-03 0.687D-02 0.112D-01-0.262D-01-0.402D-01
 Coeff-Com:  0.412D-01 0.318D+00-0.443D+00 0.192D+00-0.158D-01-0.266D-01
 Coeff-Com: -0.391D-01 0.176D+00 0.846D+00
 Coeff:     -0.808D-03-0.813D-03 0.687D-02 0.112D-01-0.262D-01-0.402D-01
 Coeff:      0.412D-01 0.318D+00-0.443D+00 0.192D+00-0.158D-01-0.266D-01
 Coeff:     -0.391D-01 0.176D+00 0.846D+00
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=3.32D-09 MaxDP=5.30D-07 DE= 1.16D-10 OVMax= 2.04D-07

 Error on total polarization charges =  0.01725
 SCF Done:  E(UBHandHLYP) =  -3364.12998532     A.U. after   31 cycles
            NFock= 31  Conv=0.33D-08     -V/T= 2.0018
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7772 S= 0.5135
 <L.S>= 0.000000000000E+00
 KE= 3.358212107616D+03 PE=-1.509162179852D+04 EE= 4.783562790878D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7772,   after     0.7503
 Leave Link  502 at Mon May 17 09:29:35 2021, MaxMem=  4294967296 cpu:     31470.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   861
 NBasis=   863 NAE=   122 NBE=   121 NFC=     0 NFV=     0
 NROrb=    861 NOA=   122 NOB=   121 NVA=   739 NVB=   740

 **** Warning!!: The largest alpha MO coefficient is  0.14081197D+03


 **** Warning!!: The largest beta MO coefficient is  0.14358963D+03

 Leave Link  801 at Mon May 17 09:29:35 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    57.
 Will process     58 centers per pass.
 Leave Link 1101 at Mon May 17 09:29:39 2021, MaxMem=  4294967296 cpu:        59.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon May 17 09:29:39 2021, MaxMem=  4294967296 cpu:         3.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    57.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966736.
 G2DrvN: will do    58 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     258
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon May 17 21:34:16 2021, MaxMem=  4294967296 cpu:     35219.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=11111111111111111111111111111111111111111111111111
          IDoAtm=1111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965000 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 720000000 NMat= 174 IRICut=     435 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  174 NMatS0=    174 NMatT0=    0 NMatD0=  174 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   174 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    171 vectors produced by pass  0 Test12= 1.80D-13 1.00D-09 XBig12= 5.05D+02 5.48D+00.
 AX will form   171 AO Fock derivatives at one time.
    171 vectors produced by pass  1 Test12= 1.80D-13 1.00D-09 XBig12= 5.15D+01 1.62D+00.
    171 vectors produced by pass  2 Test12= 1.80D-13 1.00D-09 XBig12= 2.63D+00 5.14D-01.
    171 vectors produced by pass  3 Test12= 1.80D-13 1.00D-09 XBig12= 4.68D-02 4.34D-02.
    171 vectors produced by pass  4 Test12= 1.80D-13 1.00D-09 XBig12= 5.12D-04 2.59D-03.
    171 vectors produced by pass  5 Test12= 1.80D-13 1.00D-09 XBig12= 6.05D-06 1.67D-04.
    157 vectors produced by pass  6 Test12= 1.80D-13 1.00D-09 XBig12= 5.12D-08 7.99D-06.
     65 vectors produced by pass  7 Test12= 1.80D-13 1.00D-09 XBig12= 3.87D-10 7.10D-07.
      6 vectors produced by pass  8 Test12= 1.80D-13 1.00D-09 XBig12= 3.69D-12 9.72D-08.
      3 vectors produced by pass  9 Test12= 1.80D-13 1.00D-09 XBig12= 2.20D-13 3.55D-08.
      3 vectors produced by pass 10 Test12= 1.80D-13 1.00D-09 XBig12= 9.28D-14 1.35D-08.
      3 vectors produced by pass 11 Test12= 1.80D-13 1.00D-09 XBig12= 1.52D-13 1.65D-08.
      3 vectors produced by pass 12 Test12= 1.80D-13 1.00D-09 XBig12= 3.62D-13 2.52D-08.
      3 vectors produced by pass 13 Test12= 1.80D-13 1.00D-09 XBig12= 1.65D-13 1.91D-08.
      3 vectors produced by pass 14 Test12= 1.80D-13 1.00D-09 XBig12= 2.30D-13 2.40D-08.
      3 vectors produced by pass 15 Test12= 1.80D-13 1.00D-09 XBig12= 1.38D-13 1.67D-08.
      3 vectors produced by pass 16 Test12= 1.80D-13 1.00D-09 XBig12= 1.23D-13 1.49D-08.
      3 vectors produced by pass 17 Test12= 1.80D-13 1.00D-09 XBig12= 2.16D-13 2.22D-08.
      3 vectors produced by pass 18 Test12= 1.80D-13 1.00D-09 XBig12= 1.43D-13 1.67D-08.
      3 vectors produced by pass 19 Test12= 1.80D-13 1.00D-09 XBig12= 8.90D-14 1.50D-08.
      2 vectors produced by pass 20 Test12= 1.80D-13 1.00D-09 XBig12= 7.72D-14 1.60D-08.
      1 vectors produced by pass 21 Test12= 1.80D-13 1.00D-09 XBig12= 4.22D-16 1.04D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 3.20D-14
 Solved reduced A of dimension  1290 with   174 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      404.17 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue May 18 03:33:02 2021, MaxMem=  4294967296 cpu:    342734.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     258
 Leave Link  701 at Tue May 18 03:33:49 2021, MaxMem=  4294967296 cpu:       741.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue May 18 03:33:49 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue May 18 03:56:43 2021, MaxMem=  4294967296 cpu:     21837.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-5.01751570D+00 2.44848009D+00-6.27390884D+00
 Polarizability= 5.45018266D+02 2.15967133D+01 3.26455205D+02
                 3.44020379D+00 1.77573052D+01 3.41039208D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000001031    0.000001873   -0.000008334
      2        6           0.000003676    0.000000265   -0.000006519
      3        6           0.000002267    0.000008159   -0.000009878
      4        6           0.000010309    0.000014525    0.000016681
      5        6          -0.000006669    0.000001736   -0.000001364
      6        6          -0.000001266    0.000004663    0.000000487
      7        6          -0.000007031   -0.000018922   -0.000029994
      8        6           0.000006028   -0.000006645   -0.000012456
      9        1           0.000012733    0.000004893   -0.000008360
     10        1          -0.000019968    0.000006548    0.000010885
     11        1          -0.000007612    0.000004539   -0.000003092
     12        1          -0.000001614    0.000005743   -0.000002757
     13        1           0.000000822    0.000004808   -0.000004566
     14        1          -0.000010191   -0.000008804   -0.000000256
     15        1           0.000001900    0.000003491   -0.000002479
     16        1          -0.000000617   -0.000004808    0.000003007
     17        6          -0.000002515   -0.000002834    0.000000492
     18        6          -0.000019343    0.000006448   -0.000008152
     19        6          -0.000000118   -0.000005889    0.000005602
     20        1           0.000006758   -0.000027836    0.000003204
     21        1          -0.000000026    0.000016097    0.000003465
     22        1          -0.000000942   -0.000005851    0.000003391
     23        1           0.000009282    0.000004623    0.000004423
     24        1          -0.000005081    0.000002558    0.000003552
     25        6          -0.000001087   -0.000016282   -0.000003006
     26        6           0.000000724   -0.000007608    0.000002782
     27        7           0.000019325    0.000006434    0.000013672
     28        6          -0.000001014   -0.000004526   -0.000002758
     29        6           0.000005711   -0.000006207    0.000006366
     30        1          -0.000001307   -0.000004646    0.000002834
     31        1          -0.000000927    0.000002879    0.000005923
     32        6           0.000004762   -0.000016084   -0.000004306
     33        1           0.000000779   -0.000003904    0.000006109
     34        1          -0.000003143   -0.000002773    0.000001777
     35        6           0.000011791    0.000010890   -0.000013183
     36        8          -0.000000354   -0.000000852    0.000001794
     37        1          -0.000000305   -0.000002060   -0.000012471
     38        1          -0.000011289    0.000006011   -0.000003072
     39        8           0.000002674   -0.000009565    0.000009597
     40       29          -0.000026353   -0.000009504    0.000011340
     41       17           0.000001072    0.000006192    0.000009552
     42        8           0.000000055    0.000004397    0.000005848
     43        8           0.000018845    0.000012266   -0.000017884
     44        1          -0.000000146   -0.000007864    0.000000295
     45        6           0.000010365   -0.000000165    0.000015700
     46        8           0.000002718    0.000001362    0.000001055
     47        8           0.000003430    0.000003600   -0.000000874
     48        1          -0.000005834   -0.000000465   -0.000001051
     49        7          -0.000003014    0.000009010    0.000003028
     50        1           0.000000936    0.000004561    0.000010250
     51        1           0.000009382    0.000006867    0.000008008
     52        1           0.000004224    0.000023951   -0.000007914
     53        1          -0.000002134    0.000001826    0.000001286
     54        1           0.000002679    0.000000376   -0.000002627
     55        1           0.000003522   -0.000003565    0.000003556
     56        1          -0.000001686    0.000001025    0.000000458
     57        1          -0.000016215   -0.000014956   -0.000009063
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000029994 RMS     0.000008460
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue May 18 03:56:44 2021, MaxMem=  4294967296 cpu:         5.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000064714 RMS     0.000011342
 Search for a local minimum.
 Step number   3 out of a maximum of  342
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .11342D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -3.01D-07 DEPred=-3.23D-06 R= 9.31D-02
 Trust test= 9.31D-02 RLast= 6.50D-02 DXMaxT set to 7.50D-02
 ITU= -1 -1  0
     Eigenvalues ---    0.00025   0.00028   0.00062   0.00080   0.00230
     Eigenvalues ---    0.00239   0.00256   0.00313   0.00320   0.00344
     Eigenvalues ---    0.00384   0.00418   0.00426   0.00474   0.00553
     Eigenvalues ---    0.00605   0.00714   0.00786   0.01006   0.01075
     Eigenvalues ---    0.01114   0.01195   0.01242   0.01616   0.01670
     Eigenvalues ---    0.01777   0.01793   0.01889   0.01919   0.01947
     Eigenvalues ---    0.02197   0.02258   0.02302   0.02336   0.02473
     Eigenvalues ---    0.02582   0.02624   0.02701   0.02730   0.02862
     Eigenvalues ---    0.02997   0.03100   0.03111   0.03114   0.03142
     Eigenvalues ---    0.03347   0.03696   0.03921   0.04205   0.04371
     Eigenvalues ---    0.04488   0.04549   0.04684   0.04763   0.04867
     Eigenvalues ---    0.04940   0.05106   0.05224   0.05485   0.05952
     Eigenvalues ---    0.06085   0.06139   0.06522   0.06732   0.06917
     Eigenvalues ---    0.07465   0.07914   0.08010   0.08192   0.08497
     Eigenvalues ---    0.08783   0.09133   0.09644   0.09860   0.10531
     Eigenvalues ---    0.10877   0.11333   0.11768   0.11829   0.11986
     Eigenvalues ---    0.12053   0.12209   0.12300   0.12637   0.12926
     Eigenvalues ---    0.12958   0.13102   0.13315   0.13395   0.13471
     Eigenvalues ---    0.14092   0.14261   0.14480   0.14997   0.15779
     Eigenvalues ---    0.16156   0.16694   0.17390   0.18424   0.19018
     Eigenvalues ---    0.19310   0.19841   0.20204   0.20324   0.20339
     Eigenvalues ---    0.20476   0.20515   0.20644   0.20901   0.21115
     Eigenvalues ---    0.21424   0.22386   0.25035   0.27563   0.27907
     Eigenvalues ---    0.28503   0.28992   0.29374   0.30858   0.31442
     Eigenvalues ---    0.31555   0.32365   0.32993   0.33344   0.34134
     Eigenvalues ---    0.34390   0.34510   0.34582   0.35498   0.35970
     Eigenvalues ---    0.36119   0.36431   0.36638   0.37376   0.37723
     Eigenvalues ---    0.37782   0.37820   0.37952   0.37989   0.38432
     Eigenvalues ---    0.38480   0.38587   0.38637   0.38682   0.41225
     Eigenvalues ---    0.43592   0.43758   0.44331   0.45322   0.45498
     Eigenvalues ---    0.45789   0.45912   0.46308   0.47252   0.48201
     Eigenvalues ---    0.49857   0.49978   0.52768   0.53792   0.55432
     Eigenvalues ---    0.57035   0.57291   0.57720   0.57917   0.58361
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     3    2    1
 RFO step:  Lambda=-2.39571786D-07.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC= -1.05D-07 SmlDif=  1.00D-05
 RMS Error=  0.1309287991D-03 NUsed= 3 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.57649    0.35761    0.06590
 Iteration  1 RMS(Cart)=  0.00345012 RMS(Int)=  0.00000218
 Iteration  2 RMS(Cart)=  0.00000561 RMS(Int)=  0.00000017
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000017
 ITry= 1 IFail=0 DXMaxC= 1.82D-02 DCOld= 1.00D+10 DXMaxT= 7.50D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.56252   0.00000   0.00000   0.00000   0.00000   2.56252
    R2        2.67495   0.00000   0.00001   0.00002   0.00004   2.67498
    R3        2.03032   0.00000   0.00000   0.00000   0.00000   2.03032
    R4        2.68908   0.00000  -0.00001  -0.00002  -0.00003   2.68905
    R5        2.03085   0.00000   0.00000   0.00000   0.00000   2.03085
    R6        2.70396   0.00000   0.00003   0.00002   0.00004   2.70400
    R7        2.80522   0.00000   0.00002  -0.00001   0.00001   2.80523
    R8        2.56110   0.00000   0.00001   0.00000   0.00001   2.56112
    R9        2.03150   0.00000   0.00000  -0.00001  -0.00001   2.03150
   R10        2.66664   0.00000  -0.00003  -0.00002  -0.00005   2.66658
   R11        2.02987   0.00000   0.00000   0.00000   0.00000   2.02987
   R12        2.03265   0.00000   0.00000   0.00000   0.00000   2.03265
   R13        2.89942   0.00003  -0.00001  -0.00002  -0.00003   2.89939
   R14        2.04739   0.00000  -0.00001   0.00000   0.00000   2.04739
   R15        2.06016  -0.00002   0.00000   0.00000   0.00000   2.06016
   R16        2.86410   0.00002   0.00000   0.00001   0.00000   2.86410
   R17        2.77266  -0.00001   0.00000   0.00000   0.00000   2.77266
   R18        2.04659  -0.00001  -0.00001   0.00000  -0.00001   2.04658
   R19        2.03407   0.00000   0.00000   0.00000   0.00000   2.03407
   R20        2.62143   0.00000   0.00002  -0.00001   0.00002   2.62145
   R21        2.61436   0.00000  -0.00001   0.00000  -0.00001   2.61435
   R22        2.03628   0.00001   0.00003   0.00000   0.00003   2.03631
   R23        2.62459  -0.00001  -0.00001   0.00001   0.00000   2.62459
   R24        2.03391   0.00000   0.00000   0.00000   0.00000   2.03391
   R25        2.62102   0.00000   0.00001  -0.00001   0.00000   2.62102
   R26        2.05260  -0.00001  -0.00004   0.00001  -0.00003   2.05257
   R27        1.91826   0.00001   0.00003  -0.00001   0.00002   1.91828
   R28        1.91678  -0.00001   0.00003  -0.00001   0.00003   1.91680
   R29        2.84924  -0.00001  -0.00006   0.00002  -0.00004   2.84920
   R30        2.63055   0.00000   0.00000   0.00000   0.00000   2.63055
   R31        2.61413   0.00000  -0.00001   0.00001   0.00000   2.61413
   R32        2.03417   0.00000   0.00000   0.00000   0.00000   2.03417
   R33        2.83279   0.00002  -0.00001   0.00004   0.00004   2.83282
   R34        1.91884   0.00000  -0.00007   0.00003  -0.00004   1.91879
   R35        2.87430   0.00000   0.00007   0.00001   0.00008   2.87438
   R36        2.04658   0.00000  -0.00005   0.00001  -0.00004   2.04655
   R37        2.03667   0.00000   0.00001  -0.00001   0.00000   2.03667
   R38        2.05552   0.00001   0.00000   0.00001   0.00000   2.05552
   R39        2.89795   0.00001  -0.00005   0.00003  -0.00001   2.89793
   R40        2.04893   0.00000   0.00001   0.00000   0.00002   2.04895
   R41        2.68685   0.00000  -0.00004   0.00002  -0.00001   2.68683
   R42        2.55728   0.00000   0.00000  -0.00001   0.00000   2.55728
   R43        1.80886   0.00001   0.00000   0.00001   0.00001   1.80887
   R44        3.68465  -0.00001  -0.00002   0.00013   0.00011   3.68476
   R45        3.44097   0.00002   0.00000   0.00001   0.00001   3.44098
   R46        4.11399   0.00001   0.00001   0.00000   0.00001   4.11400
   R47        4.64482  -0.00001   0.00008   0.00005   0.00013   4.64495
   R48        3.40166  -0.00001   0.00003  -0.00001   0.00002   3.40168
   R49        3.62714   0.00000  -0.00005   0.00004  -0.00001   3.62713
   R50        1.80188   0.00000   0.00000   0.00000   0.00000   1.80188
   R51        1.80265   0.00000  -0.00001   0.00000  -0.00001   1.80264
   R52        1.79988   0.00000   0.00000   0.00000   0.00000   1.79988
   R53        1.81625  -0.00001   0.00001  -0.00001   0.00000   1.81625
   R54        3.53274   0.00002   0.00018   0.00014   0.00032   3.53306
   R55        2.62757   0.00001   0.00000   0.00000   0.00000   2.62757
   R56        2.62200   0.00000   0.00000   0.00001   0.00001   2.62201
   R57        2.06262   0.00002   0.00001   0.00000   0.00001   2.06262
   R58        1.80133   0.00000   0.00000   0.00000   0.00000   1.80133
   R59        1.90710  -0.00001   0.00000  -0.00001  -0.00001   1.90709
   R60        1.93565   0.00001  -0.00001  -0.00001  -0.00001   1.93563
    A1        2.08781   0.00000   0.00002   0.00002   0.00003   2.08785
    A2        2.11151   0.00000   0.00000  -0.00001  -0.00001   2.11149
    A3        2.08386   0.00000  -0.00001  -0.00001  -0.00002   2.08384
    A4        2.09639   0.00000   0.00000  -0.00001  -0.00001   2.09637
    A5        2.11185  -0.00001   0.00000  -0.00001  -0.00001   2.11184
    A6        2.07494   0.00001   0.00001   0.00001   0.00002   2.07496
    A7        2.08497  -0.00001  -0.00002  -0.00001  -0.00002   2.08494
    A8        2.10511   0.00001   0.00001   0.00000   0.00001   2.10512
    A9        2.09265   0.00000   0.00001   0.00000   0.00001   2.09266
   A10        2.09942   0.00001   0.00002   0.00001   0.00003   2.09945
   A11        2.07787   0.00001   0.00003   0.00000   0.00003   2.07790
   A12        2.10583  -0.00002  -0.00004  -0.00001  -0.00006   2.10577
   A13        2.08392   0.00000  -0.00001  -0.00001  -0.00001   2.08390
   A14        2.11179   0.00000  -0.00001   0.00000  -0.00001   2.11177
   A15        2.08747   0.00000   0.00002   0.00001   0.00003   2.08750
   A16        2.11381   0.00000  -0.00001  -0.00001  -0.00001   2.11380
   A17        2.08344   0.00000  -0.00001   0.00000  -0.00001   2.08343
   A18        2.08592   0.00000   0.00002   0.00001   0.00003   2.08595
   A19        1.96608   0.00002  -0.00003   0.00007   0.00004   1.96612
   A20        1.92713   0.00000   0.00001   0.00000   0.00001   1.92713
   A21        1.87459  -0.00002  -0.00002  -0.00005  -0.00007   1.87453
   A22        1.92341  -0.00001   0.00004   0.00000   0.00003   1.92344
   A23        1.88525   0.00000   0.00004   0.00002   0.00005   1.88530
   A24        1.88447   0.00000  -0.00003  -0.00004  -0.00007   1.88440
   A25        1.99997   0.00002   0.00001  -0.00002  -0.00001   1.99996
   A26        1.96199  -0.00001   0.00011  -0.00001   0.00010   1.96209
   A27        1.93604  -0.00001   0.00001   0.00003   0.00004   1.93608
   A28        1.82014  -0.00001  -0.00005   0.00000  -0.00005   1.82008
   A29        1.86910  -0.00001  -0.00002   0.00000  -0.00002   1.86908
   A30        1.86759   0.00000  -0.00007  -0.00001  -0.00007   1.86751
   A31        2.08947   0.00000   0.00000  -0.00001  -0.00001   2.08946
   A32        2.09753   0.00000   0.00001  -0.00001   0.00000   2.09754
   A33        2.09618   0.00000  -0.00001   0.00001   0.00000   2.09618
   A34        2.08627   0.00000  -0.00009  -0.00004  -0.00013   2.08615
   A35        2.10749  -0.00001   0.00000   0.00000   0.00000   2.10748
   A36        2.08938   0.00000   0.00009   0.00004   0.00013   2.08951
   A37        2.09823   0.00000  -0.00001   0.00000   0.00000   2.09823
   A38        2.08788   0.00000   0.00000  -0.00001   0.00000   2.08788
   A39        2.09706   0.00000   0.00000   0.00000   0.00000   2.09707
   A40        2.11099  -0.00002   0.00003   0.00000   0.00003   2.11102
   A41        2.07074   0.00001   0.00001  -0.00001   0.00000   2.07073
   A42        2.10144   0.00002  -0.00004   0.00001  -0.00003   2.10142
   A43        2.09693   0.00000   0.00001   0.00000   0.00000   2.09693
   A44        2.09576   0.00000  -0.00001   0.00001   0.00000   2.09576
   A45        2.09048   0.00000   0.00000   0.00000   0.00000   2.09048
   A46        1.87564  -0.00001   0.00007  -0.00007  -0.00001   1.87563
   A47        1.95458   0.00001  -0.00018   0.00016  -0.00002   1.95456
   A48        1.87157   0.00000  -0.00017   0.00013  -0.00004   1.87153
   A49        1.94456   0.00001  -0.00002  -0.00001  -0.00004   1.94452
   A50        1.89533   0.00000   0.00004  -0.00007  -0.00004   1.89529
   A51        1.91953  -0.00001   0.00026  -0.00013   0.00014   1.91966
   A52        1.92509   0.00001   0.00007  -0.00002   0.00005   1.92514
   A53        1.91127   0.00003   0.00025   0.00006   0.00030   1.91158
   A54        1.86183  -0.00001   0.00006  -0.00002   0.00004   1.86187
   A55        1.97814  -0.00006  -0.00029   0.00001  -0.00028   1.97786
   A56        1.92754   0.00002  -0.00002   0.00000  -0.00002   1.92752
   A57        1.85526   0.00003  -0.00005  -0.00002  -0.00007   1.85519
   A58        2.10714   0.00000  -0.00001   0.00001   0.00000   2.10715
   A59        2.09013   0.00000  -0.00004   0.00000  -0.00004   2.09009
   A60        2.08587   0.00000   0.00005  -0.00001   0.00004   2.08591
   A61        1.92807  -0.00002   0.00002   0.00008   0.00009   1.92816
   A62        1.87759  -0.00003  -0.00028   0.00004  -0.00024   1.87735
   A63        1.84398   0.00002   0.00002  -0.00005  -0.00003   1.84395
   A64        1.98554   0.00006   0.00029   0.00007   0.00036   1.98590
   A65        1.93084  -0.00001  -0.00024  -0.00001  -0.00026   1.93058
   A66        1.89156  -0.00002   0.00018  -0.00013   0.00005   1.89161
   A67        1.91188   0.00002  -0.00015   0.00013  -0.00002   1.91186
   A68        1.82287   0.00002  -0.00002  -0.00001  -0.00004   1.82283
   A69        1.97974  -0.00002  -0.00004  -0.00001  -0.00006   1.97969
   A70        1.89525  -0.00005  -0.00012  -0.00004  -0.00016   1.89509
   A71        1.88858   0.00003   0.00024  -0.00006   0.00018   1.88876
   A72        1.96347   0.00000   0.00007   0.00000   0.00007   1.96354
   A73        1.89000   0.00000  -0.00003   0.00002  -0.00001   1.88999
   A74        2.08488   0.00001   0.00017   0.00030   0.00047   2.08535
   A75        1.71415  -0.00001  -0.00097  -0.00014  -0.00111   1.71304
   A76        2.14581   0.00000   0.00000   0.00000   0.00001   2.14582
   A77        1.63017   0.00001   0.00014  -0.00004   0.00010   1.63027
   A78        1.43183  -0.00001   0.00067  -0.00019   0.00048   1.43231
   A79        1.56316  -0.00001  -0.00017   0.00002  -0.00015   1.56302
   A80        1.82662   0.00001  -0.00023   0.00009  -0.00014   1.82648
   A81        1.59061   0.00000  -0.00001   0.00002   0.00000   1.59061
   A82        1.64485   0.00000  -0.00049   0.00015  -0.00034   1.64450
   A83        1.47121  -0.00001  -0.00004  -0.00010  -0.00014   1.47106
   A84        1.50719   0.00000   0.00000   0.00000   0.00000   1.50719
   A85        2.11316   0.00000  -0.00073   0.00030  -0.00043   2.11274
   A86        1.87375   0.00000   0.00133  -0.00031   0.00102   1.87477
   A87        1.85113   0.00000  -0.00003   0.00001  -0.00003   1.85110
   A88        1.86356  -0.00001   0.00000   0.00000  -0.00001   1.86355
   A89        2.22078   0.00000  -0.00025   0.00024  -0.00001   2.22077
   A90        1.76080   0.00001   0.00035  -0.00004   0.00031   1.76111
   A91        1.87346  -0.00001   0.00001  -0.00001  -0.00001   1.87345
   A92        1.88128   0.00000  -0.00001   0.00001   0.00000   1.88128
   A93        1.93517   0.00000   0.00000  -0.00001  -0.00001   1.93515
   A94        1.93096  -0.00001   0.00001   0.00001   0.00002   1.93098
   A95        1.91541   0.00001   0.00001   0.00002   0.00002   1.91543
   A96        1.92674   0.00000  -0.00001  -0.00001  -0.00002   1.92672
   A97        1.91888   0.00001   0.00002   0.00001   0.00003   1.91891
   A98        1.99539   0.00000  -0.00002   0.00001  -0.00001   1.99537
   A99        1.88239   0.00000  -0.00005  -0.00003  -0.00008   1.88230
   A100       1.97556   0.00000   0.00004  -0.00001   0.00003   1.97559
   A101       1.97469   0.00000   0.00016  -0.00003   0.00013   1.97481
   A102       1.86372  -0.00001  -0.00010  -0.00002  -0.00012   1.86360
   A103       1.86461   0.00001   0.00000   0.00009   0.00009   1.86470
   A104       1.89631   0.00000  -0.00006   0.00000  -0.00006   1.89625
   A105       2.68531  -0.00001   0.00072  -0.00019   0.00054   2.68584
   A106       2.85874  -0.00002  -0.00029  -0.00003  -0.00032   2.85842
   A107       3.22078   0.00001   0.00012  -0.00002   0.00010   3.22089
   A108       3.19334   0.00000  -0.00003  -0.00001  -0.00005   3.19329
   A109       3.18806   0.00000  -0.00020   0.00004  -0.00016   3.18791
   A110       3.29235   0.00000  -0.00025  -0.00002  -0.00026   3.29208
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    D2       -3.14073   0.00000   0.00001   0.00000   0.00001  -3.14072
    D3        3.13787   0.00000  -0.00002   0.00002   0.00000   3.13787
    D4       -0.00010   0.00000   0.00001   0.00000   0.00001  -0.00009
    D5       -0.00554   0.00000   0.00001   0.00000   0.00001  -0.00553
    D6        3.14117   0.00000   0.00000   0.00002   0.00001   3.14118
    D7        3.13700   0.00000   0.00001  -0.00001   0.00000   3.13700
    D8        0.00052   0.00000   0.00000   0.00001   0.00001   0.00053
    D9        0.00972   0.00000   0.00004  -0.00004   0.00000   0.00971
   D10        3.11862  -0.00001   0.00003  -0.00012  -0.00009   3.11853
   D11       -3.13543   0.00000   0.00001  -0.00002  -0.00001  -3.13544
   D12       -0.02652   0.00000   0.00000  -0.00010  -0.00010  -0.02662
   D13       -0.00854   0.00000  -0.00004   0.00004   0.00000  -0.00854
   D14        3.12103   0.00000  -0.00001   0.00001   0.00000   3.12102
   D15       -3.11768   0.00001  -0.00004   0.00012   0.00009  -3.11759
   D16        0.01188   0.00000   0.00000   0.00009   0.00009   0.01197
   D17        2.05872   0.00001   0.00028   0.00049   0.00076   2.05948
   D18       -0.09995   0.00000   0.00024   0.00044   0.00069  -0.09927
   D19       -2.15070   0.00001   0.00029   0.00052   0.00081  -2.14989
   D20       -1.11570   0.00001   0.00027   0.00040   0.00067  -1.11503
   D21        3.00881   0.00000   0.00024   0.00036   0.00059   3.00941
   D22        0.95807   0.00001   0.00028   0.00043   0.00072   0.95878
   D23        0.00041   0.00000   0.00003  -0.00002   0.00001   0.00042
   D24        3.13759   0.00000   0.00003  -0.00003   0.00000   3.13758
   D25       -3.12895   0.00000   0.00000   0.00001   0.00001  -3.12894
   D26        0.00822   0.00000  -0.00001   0.00001   0.00000   0.00822
   D27        0.00672   0.00000  -0.00001   0.00000  -0.00001   0.00671
   D28       -3.14000   0.00000   0.00000  -0.00001  -0.00002  -3.14002
   D29       -3.13052   0.00000  -0.00001   0.00001   0.00000  -3.13052
   D30        0.00595   0.00000   0.00000  -0.00001   0.00000   0.00595
   D31       -1.14591  -0.00001   0.00024  -0.00008   0.00016  -1.14575
   D32        3.06320   0.00000   0.00022  -0.00005   0.00016   3.06336
   D33        0.97294   0.00000   0.00022  -0.00006   0.00016   0.97310
   D34        1.01482   0.00001   0.00025  -0.00003   0.00022   1.01504
   D35       -1.05925   0.00001   0.00023  -0.00001   0.00022  -1.05903
   D36        3.13368   0.00001   0.00024  -0.00002   0.00022   3.13389
   D37        3.06974   0.00000   0.00026  -0.00007   0.00018   3.06992
   D38        0.99566   0.00000   0.00023  -0.00005   0.00019   0.99585
   D39       -1.09459   0.00001   0.00024  -0.00006   0.00018  -1.09441
   D40        1.23633   0.00000  -0.00023   0.00001  -0.00022   1.23611
   D41       -2.96633  -0.00001  -0.00023   0.00002  -0.00021  -2.96654
   D42       -0.85562   0.00000  -0.00024   0.00001  -0.00024  -0.85586
   D43       -2.89461   0.00000  -0.00013  -0.00002  -0.00014  -2.89475
   D44       -0.81409  -0.00001  -0.00012  -0.00001  -0.00013  -0.81422
   D45        1.29662   0.00000  -0.00014  -0.00002  -0.00016   1.29647
   D46       -0.91881   0.00000  -0.00023  -0.00002  -0.00025  -0.91906
   D47        1.16171  -0.00001  -0.00022  -0.00001  -0.00024   1.16147
   D48       -3.01076   0.00000  -0.00024  -0.00003  -0.00027  -3.01103
   D49        2.85610   0.00002   0.00029   0.00003   0.00032   2.85642
   D50       -1.36925   0.00001   0.00016  -0.00002   0.00014  -1.36911
   D51        0.79768   0.00001   0.00024  -0.00005   0.00018   0.79786
   D52        0.67939   0.00001   0.00025   0.00006   0.00031   0.67970
   D53        2.73722  -0.00001   0.00012   0.00001   0.00013   2.73735
   D54       -1.37904   0.00000   0.00020  -0.00002   0.00018  -1.37886
   D55       -1.29749   0.00001   0.00032   0.00006   0.00038  -1.29711
   D56        0.76034   0.00000   0.00019   0.00001   0.00020   0.76054
   D57        2.92727   0.00000   0.00027  -0.00002   0.00025   2.92752
   D58       -0.00790   0.00001  -0.00018   0.00000  -0.00018  -0.00808
   D59       -3.13897   0.00000   0.00002   0.00001   0.00003  -3.13894
   D60        3.13006   0.00001  -0.00027   0.00001  -0.00026   3.12980
   D61       -0.00101   0.00000  -0.00007   0.00002  -0.00005  -0.00106
   D62       -0.00130   0.00000  -0.00002  -0.00001  -0.00002  -0.00132
   D63        3.13536   0.00000  -0.00008   0.00000  -0.00008   3.13528
   D64       -3.13924   0.00000   0.00008  -0.00002   0.00006  -3.13918
   D65       -0.00259   0.00000   0.00002  -0.00001   0.00001  -0.00258
   D66       -3.13225   0.00001   0.00054  -0.00002   0.00052  -3.13174
   D67        0.00425   0.00000   0.00005  -0.00001   0.00003   0.00428
   D68        0.01988   0.00000   0.00074  -0.00001   0.00073   0.02061
   D69       -3.12680  -0.00001   0.00025  -0.00001   0.00025  -3.12656
   D70        0.00287   0.00000   0.00005   0.00000   0.00005   0.00292
   D71       -3.13335   0.00000   0.00006  -0.00002   0.00004  -3.13331
   D72        3.13953   0.00000  -0.00001   0.00001   0.00000   3.13953
   D73        0.00330   0.00000   0.00000  -0.00001  -0.00001   0.00329
   D74       -0.25848  -0.00002  -0.00559   0.00056  -0.00503  -0.26350
   D75        1.89155  -0.00002  -0.00542   0.00062  -0.00479   1.88676
   D76       -2.31219  -0.00002  -0.00569   0.00060  -0.00508  -2.31728
   D77        2.88830  -0.00001  -0.00509   0.00055  -0.00453   2.88376
   D78       -1.24486  -0.00001  -0.00492   0.00062  -0.00430  -1.24916
   D79        0.83458  -0.00001  -0.00519   0.00060  -0.00459   0.82999
   D80       -0.00396   0.00000   0.00003   0.00000   0.00002  -0.00394
   D81        3.12714   0.00000  -0.00005   0.00004  -0.00001   3.12714
   D82        3.13257  -0.00001  -0.00046   0.00001  -0.00046   3.13211
   D83       -0.01951  -0.00001  -0.00054   0.00005  -0.00049  -0.02000
   D84        0.00043   0.00000  -0.00008   0.00001  -0.00007   0.00037
   D85       -3.13069   0.00000   0.00000  -0.00003  -0.00004  -3.13073
   D86        3.13668   0.00000  -0.00008   0.00003  -0.00006   3.13662
   D87        0.00555   0.00000  -0.00001  -0.00002  -0.00002   0.00552
   D88       -0.98815  -0.00002  -0.00533   0.00176  -0.00357  -0.99172
   D89        1.18848   0.00002  -0.00514   0.00192  -0.00323   1.18525
   D90       -3.07694   0.00000  -0.00506   0.00177  -0.00329  -3.08023
   D91        1.11327  -0.00002  -0.00539   0.00177  -0.00362   1.10965
   D92       -2.99329   0.00002  -0.00520   0.00193  -0.00328  -2.99656
   D93       -0.97552   0.00000  -0.00512   0.00178  -0.00334  -0.97886
   D94       -3.06735  -0.00002  -0.00518   0.00158  -0.00360  -3.07095
   D95       -0.89073   0.00002  -0.00499   0.00174  -0.00326  -0.89398
   D96        1.12704   0.00000  -0.00491   0.00159  -0.00332   1.12372
   D97        1.10232  -0.00001  -0.00103   0.00050  -0.00053   1.10178
   D98       -1.01133  -0.00001  -0.00089   0.00035  -0.00054  -1.01187
   D99        3.13791  -0.00001  -0.00115   0.00047  -0.00067   3.13724
   D100      -1.05530   0.00000  -0.00110   0.00048  -0.00063  -1.05592
   D101       3.11424   0.00001  -0.00096   0.00033  -0.00063   3.11361
   D102       0.98030   0.00001  -0.00122   0.00045  -0.00077   0.97953
   D103       3.10739   0.00000  -0.00087   0.00049  -0.00038   3.10701
   D104       0.99374   0.00001  -0.00072   0.00034  -0.00039   0.99336
   D105      -1.14020   0.00000  -0.00099   0.00047  -0.00052  -1.14072
   D106      -1.07945   0.00002   0.00264  -0.00019   0.00245  -1.07700
   D107       0.90136   0.00002   0.00248  -0.00017   0.00231   0.90367
   D108       3.03741   0.00001   0.00264  -0.00022   0.00241   3.03983
   D109       1.06216   0.00001   0.00266  -0.00003   0.00263   1.06479
   D110       3.04296   0.00001   0.00249   0.00000   0.00249   3.04545
   D111      -1.10416   0.00000   0.00265  -0.00006   0.00259  -1.10157
   D112      -3.06556   0.00001   0.00268  -0.00009   0.00258  -3.06297
   D113      -1.08475   0.00002   0.00251  -0.00007   0.00244  -1.08231
   D114       1.05130   0.00001   0.00267  -0.00012   0.00255   1.05385
   D115      -3.00752   0.00000  -0.00111  -0.00003  -0.00114  -3.00866
   D116      -1.06905  -0.00001  -0.00228  -0.00003  -0.00231  -1.07136
   D117       1.23691  -0.00001  -0.00087  -0.00015  -0.00103   1.23589
   D118      -3.10781  -0.00001  -0.00204  -0.00015  -0.00219  -3.11000
   D119      -0.85302  -0.00001  -0.00114  -0.00006  -0.00119  -0.85421
   D120       1.08545  -0.00002  -0.00230  -0.00005  -0.00236   1.08309
   D121       0.46747   0.00002  -0.00019   0.00039   0.00020   0.46768
   D122       2.59256   0.00005  -0.00023   0.00051   0.00027   2.59283
   D123      -1.59683   0.00001  -0.00018   0.00042   0.00024  -1.59659
   D124      -0.95086   0.00000   0.00060  -0.00047   0.00012  -0.95074
   D125       1.08183   0.00000  -0.00005  -0.00042  -0.00047   1.08136
   D126      -1.09180   0.00001   0.00141  -0.00017   0.00124  -1.09056
   D127      -2.91284   0.00001   0.00164  -0.00026   0.00138  -2.91146
   D128       1.89903   0.00001   0.00166  -0.00015   0.00151   1.90054
   D129       1.73504   0.00001   0.00180  -0.00006   0.00174   1.73678
   D130       2.51119   0.00001   0.00040  -0.00028   0.00012   2.51132
   D131       0.38555   0.00001  -0.00022  -0.00023  -0.00045   0.38510
   D132       0.91504   0.00000   0.00006  -0.00018  -0.00012   0.91492
   D133      -1.21061   0.00000  -0.00056  -0.00013  -0.00069  -1.21130
   D134      -0.69570   0.00000   0.00022  -0.00025  -0.00003  -0.69573
   D135      -2.82135   0.00000  -0.00040  -0.00020  -0.00060  -2.82195
   D136      -2.19497   0.00000   0.00017  -0.00022  -0.00006  -2.19502
   D137       1.96257  -0.00001  -0.00045  -0.00017  -0.00062   1.96195
   D138       2.82767   0.00000   0.00046   0.00010   0.00056   2.82823
   D139      -1.62661   0.00001   0.00021   0.00020   0.00041  -1.62620
   D140      -0.16063   0.00000   0.00020   0.00008   0.00029  -0.16034
   D141       2.75828  -0.00001  -0.00006  -0.00012  -0.00018   2.75810
   D142       0.62975   0.00000  -0.00002  -0.00008  -0.00010   0.62964
   D143      -1.39690  -0.00001   0.00010  -0.00012  -0.00002  -1.39692
   D144       1.32638   0.00000  -0.00075   0.00008  -0.00067   1.32571
   D145      -0.80216   0.00000  -0.00071   0.00011  -0.00060  -0.80275
   D146      -2.82880   0.00000  -0.00059   0.00008  -0.00052  -2.82932
   D147      -0.32537  -0.00001  -0.00025  -0.00008  -0.00034  -0.32571
   D148      -2.45391   0.00000  -0.00022  -0.00004  -0.00026  -2.45417
   D149       1.80263   0.00000  -0.00010  -0.00008  -0.00018   1.80245
   D150      -2.31574   0.00000   0.00164   0.00017   0.00181  -2.31393
   D151       0.03273   0.00001   0.00156   0.00042   0.00198   0.03471
   D152       2.88617   0.00001  -0.00217   0.00022  -0.00194   2.88423
   D153       0.77394   0.00000  -0.00234   0.00011  -0.00223   0.77171
   D154      -2.84503   0.00000   0.00001   0.00002   0.00003  -2.84500
   D155       1.38982   0.00000   0.00001   0.00001   0.00003   1.38984
   D156      -0.74052   0.00000   0.00002   0.00001   0.00002  -0.74050
   D157       0.59207   0.00000  -0.00010  -0.00006  -0.00016   0.59191
   D158       2.63560  -0.00001  -0.00009  -0.00007  -0.00016   2.63544
   D159      -1.52391   0.00000  -0.00008  -0.00005  -0.00013  -1.52404
   D160       2.31169   0.00000   0.00106  -0.00026   0.00080   2.31250
   D161       0.24293   0.00000   0.00104  -0.00027   0.00077   0.24371
   D162      -1.76188   0.00000   0.00119  -0.00029   0.00089  -1.76099
         Item               Value     Threshold  Converged?
 Maximum Force            0.000065     0.000450     YES
 RMS     Force            0.000011     0.000300     YES
 Maximum Displacement     0.018197     0.001800     NO 
 RMS     Displacement     0.003450     0.001200     NO 
 Predicted change in Energy=-9.471450D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue May 18 03:56:44 2021, MaxMem=  4294967296 cpu:         2.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
 Stoichiometry    C18H29ClCuN2O6(2+,2)
 Framework group  C1[X(C18H29ClCuN2O6)]
 Deg. of freedom   165
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 7.56D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -7.519386    0.055053   -0.376421
      2          6           0       -6.308872    0.627309   -0.590868
      3          6           0       -5.206929   -0.169216   -1.010569
      4          6           0       -5.391086   -1.573403   -1.215044
      5          6           0       -6.602492   -2.142237   -1.001230
      6          6           0       -7.680400   -1.337108   -0.575701
      7          6           0       -3.884362    0.450165   -1.276696
      8          6           0       -2.785694   -0.079845   -0.346067
      9          1           0       -3.950233    1.528973   -1.201456
     10          1           0       -3.607761    0.200755   -2.301295
     11          1           0       -6.161654    1.681899   -0.445604
     12          1           0       -8.642292   -1.786858   -0.404033
     13          1           0       -8.359915    0.642623   -0.056104
     14          1           0       -4.559030   -2.165680   -1.550545
     15          1           0       -6.754351   -3.194472   -1.154711
     16          1           0        8.590741   -0.476106    0.760714
     17          6           0        7.713653   -0.780341    0.215957
     18          6           0        6.466501   -0.313306    0.604351
     19          6           0        7.828231   -1.636952   -0.864336
     20          1           0        4.011643    0.258272    1.321954
     21          1           0        6.386809    0.344836    1.453851
     22          1           0        8.794689   -2.002212   -1.165938
     23          1           0        4.442537    2.466108    0.147872
     24          1           0        5.185447    1.780934   -1.138989
     25          6           0        5.320362   -0.694547   -0.081210
     26          6           0        6.689682   -2.027533   -1.553446
     27          7           0        4.280512    2.029798   -0.754254
     28          6           0        3.963961   -0.179740    0.329155
     29          6           0        5.447347   -1.559907   -1.164153
     30          1           0        6.769623   -2.699817   -2.390319
     31          1           0        2.033836    1.830255    0.708098
     32          6           0        3.383988    0.833245   -0.646091
     33          1           0        4.568343   -1.877931   -1.700604
     34          1           0        3.250925   -0.993139    0.382236
     35          6           0        1.987428    1.334827   -0.259149
     36          8           0        1.607688    2.362089   -1.165833
     37          1           0        1.433682    1.961653   -2.017675
     38          1           0        3.332448    0.415103   -1.645149
     39          8           0        1.137768    0.281857   -0.284110
     40         29           0       -0.304818    0.147057    0.818796
     41         17           0        0.913922    0.113223    2.622404
     42          8           0       -0.279665   -2.173205    0.007917
     43          8           0       -1.059807    3.291467   -0.830959
     44          1           0        3.854790    2.729348   -1.354581
     45          6           0       -2.972969    0.273287    1.115891
     46          8           0       -4.046360   -0.473623    1.588443
     47          8           0       -1.807206   -0.067142    1.786922
     48          1           0       -4.365630   -0.102622    2.406400
     49          7           0       -1.461693    0.456289   -0.681237
     50          1           0       -1.037483    0.000040   -1.475182
     51          1           0       -2.714927   -1.158852   -0.406324
     52          1           0       -3.183437    1.337644    1.235064
     53          1           0       -0.511769   -2.897649    0.582806
     54          1           0       -1.380247    3.959331   -1.429663
     55          1           0       -0.104178    3.265451   -0.930194
     56          1           0        0.602601   -2.356782   -0.304920
     57          1           0       -1.467010    1.466820   -0.848499
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.3580799      0.0559627      0.0549887
 Leave Link  202 at Tue May 18 03:56:44 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   897 symmetry adapted cartesian basis functions of A   symmetry.
 There are   863 symmetry adapted basis functions of A   symmetry.
   863 basis functions,  1344 primitive gaussians,   897 cartesian basis functions
   122 alpha electrons      121 beta electrons
       nuclear repulsion energy      3585.7326558039 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   57 NActive=   57 NUniq=   57 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   57.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      57
 GePol: Total number of spheres                      =      57
 GePol: Number of exposed spheres                    =      57 (100.00%)
 GePol: Number of points                             =    4039
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.46D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     296
 GePol: Fraction of low-weight points (<1% of avg)   =       7.33%
 GePol: Cavity surface area                          =    525.282 Ang**2
 GePol: Cavity volume                                =    580.351 Ang**3
 Leave Link  301 at Tue May 18 03:56:44 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   863 RedAO= T EigKep=  1.02D-06  NBF=   863
 NBsUse=   861 1.00D-06 EigRej=  5.60D-07 NBFU=   861
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   827   827   827   830   831 MxSgAt=    57 MxSgA2=    57.
 Leave Link  302 at Tue May 18 03:56:46 2021, MaxMem=  4294967296 cpu:        32.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue May 18 03:56:46 2021, MaxMem=  4294967296 cpu:         6.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-37438.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999996    0.002797    0.000027    0.000032 Ang=   0.32 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7772 S= 0.5135
 Leave Link  401 at Tue May 18 03:56:54 2021, MaxMem=  4294967296 cpu:        73.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     2453424 IEndB=     2453424 NGot=  4294967296 MDV=  4293336019
 LenX=  4293336019 LenY=  4292530513
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 720000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    48940563.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.99D-15 for    759.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.67D-15 for   4028   2490.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.88D-15 for   1506.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.93D-10 for   2666   2654.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.19D-14 for    245.
 Iteration    2 A*A^-1 deviation from orthogonality  is 8.51D-15 for   2293    503.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for    304.
 Iteration    2 A^-1*A deviation from orthogonality  is 1.01D-15 for   4026     39.
 E= -3364.12991089651    
 DIIS: error= 1.70D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3364.12991089651     IErMin= 1 ErrMin= 1.70D-04
 ErrMax= 1.70D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-04 BMatP= 1.82D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.70D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.438 Goal=   None    Shift=    0.000
 Gap=     0.438 Goal=   None    Shift=    0.000
 RMSDP=2.06D-04 MaxDP=2.52D-02              OVMax= 1.62D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.04D-04    CP:  9.99D-01
 E= -3364.12998523246     Delta-E=       -0.000074335954 Rises=F Damp=F
 DIIS: error= 3.06D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3364.12998523246     IErMin= 2 ErrMin= 3.06D-05
 ErrMax= 3.06D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-06 BMatP= 1.82D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.703D-01 0.107D+01
 Coeff:     -0.703D-01 0.107D+01
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=3.07D-05 MaxDP=4.83D-03 DE=-7.43D-05 OVMax= 2.85D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.40D-05    CP:  9.99D-01  1.09D+00
 E= -3364.12998697116     Delta-E=       -0.000001738701 Rises=F Damp=F
 DIIS: error= 1.45D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3364.12998697116     IErMin= 3 ErrMin= 1.45D-05
 ErrMax= 1.45D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-06 BMatP= 3.99D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.469D-01 0.513D+00 0.534D+00
 Coeff:     -0.469D-01 0.513D+00 0.534D+00
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=8.63D-06 MaxDP=1.68D-03 DE=-1.74D-06 OVMax= 1.22D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  7.25D-06    CP:  9.99D-01  1.10D+00  1.02D+00
 E= -3364.12998737304     Delta-E=       -0.000000401879 Rises=F Damp=F
 DIIS: error= 1.61D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3364.12998737304     IErMin= 3 ErrMin= 1.45D-05
 ErrMax= 1.61D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-06 BMatP= 2.72D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.203D-01 0.167D+00 0.364D+00 0.489D+00
 Coeff:     -0.203D-01 0.167D+00 0.364D+00 0.489D+00
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=4.23D-06 MaxDP=7.22D-04 DE=-4.02D-07 OVMax= 9.57D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.05D-06    CP:  9.99D-01  1.10D+00  1.06D+00  9.39D-01
 E= -3364.12998745093     Delta-E=       -0.000000077884 Rises=F Damp=F
 DIIS: error= 9.51D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3364.12998745093     IErMin= 5 ErrMin= 9.51D-06
 ErrMax= 9.51D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-07 BMatP= 1.02D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.232D-02-0.710D-01 0.884D-01 0.394D+00 0.587D+00
 Coeff:      0.232D-02-0.710D-01 0.884D-01 0.394D+00 0.587D+00
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=2.15D-06 MaxDP=4.32D-04 DE=-7.79D-08 OVMax= 3.39D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.11D-06    CP:  9.99D-01  1.10D+00  1.11D+00  9.92D-01  6.52D-01
 E= -3364.12998748963     Delta-E=       -0.000000038704 Rises=F Damp=F
 DIIS: error= 1.10D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3364.12998748963     IErMin= 6 ErrMin= 1.10D-06
 ErrMax= 1.10D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-08 BMatP= 3.18D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.247D-02-0.466D-01 0.200D-01 0.163D+00 0.293D+00 0.568D+00
 Coeff:      0.247D-02-0.466D-01 0.200D-01 0.163D+00 0.293D+00 0.568D+00
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=4.83D-07 MaxDP=7.43D-05 DE=-3.87D-08 OVMax= 1.40D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.30D-07    CP:  9.99D-01  1.10D+00  1.11D+00  9.90D-01  6.79D-01
                    CP:  8.91D-01
 E= -3364.12998749419     Delta-E=       -0.000000004558 Rises=F Damp=F
 DIIS: error= 7.54D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3364.12998749419     IErMin= 7 ErrMin= 7.54D-07
 ErrMax= 7.54D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-09 BMatP= 1.49D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.259D-03 0.321D-02-0.191D-01-0.533D-01-0.672D-01 0.207D+00
 Coeff-Com:  0.929D+00
 Coeff:      0.259D-03 0.321D-02-0.191D-01-0.533D-01-0.672D-01 0.207D+00
 Coeff:      0.929D+00
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=3.11D-07 MaxDP=6.14D-05 DE=-4.56D-09 OVMax= 2.15D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.52D-07    CP:  9.99D-01  1.10D+00  1.11D+00  9.92D-01  6.86D-01
                    CP:  1.02D+00  1.06D+00
 E= -3364.12998749758     Delta-E=       -0.000000003391 Rises=F Damp=F
 DIIS: error= 4.72D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3364.12998749758     IErMin= 8 ErrMin= 4.72D-07
 ErrMax= 4.72D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-09 BMatP= 3.03D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.605D-03 0.152D-01-0.146D-01-0.688D-01-0.120D+00-0.865D-01
 Coeff-Com:  0.421D+00 0.854D+00
 Coeff:     -0.605D-03 0.152D-01-0.146D-01-0.688D-01-0.120D+00-0.865D-01
 Coeff:      0.421D+00 0.854D+00
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=2.22D-07 MaxDP=2.57D-05 DE=-3.39D-09 OVMax= 1.93D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.59D-07    CP:  9.99D-01  1.10D+00  1.11D+00  9.98D-01  6.81D-01
                    CP:  1.06D+00  1.23D+00  1.12D+00
 E= -3364.12998749860     Delta-E=       -0.000000001017 Rises=F Damp=F
 DIIS: error= 3.17D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3364.12998749860     IErMin= 9 ErrMin= 3.17D-07
 ErrMax= 3.17D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-10 BMatP= 1.29D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.287D-03 0.230D-02 0.591D-02 0.101D-01 0.402D-02-0.139D+00
 Coeff-Com: -0.345D+00 0.168D+00 0.129D+01
 Coeff:     -0.287D-03 0.230D-02 0.591D-02 0.101D-01 0.402D-02-0.139D+00
 Coeff:     -0.345D+00 0.168D+00 0.129D+01
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=1.99D-07 MaxDP=2.81D-05 DE=-1.02D-09 OVMax= 2.68D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.23D-07    CP:  9.99D-01  1.10D+00  1.11D+00  9.98D-01  6.83D-01
                    CP:  1.09D+00  1.37D+00  1.52D+00  1.44D+00
 E= -3364.12998749992     Delta-E=       -0.000000001327 Rises=F Damp=F
 DIIS: error= 1.99D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3364.12998749992     IErMin=10 ErrMin= 1.99D-07
 ErrMax= 1.99D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-10 BMatP= 4.00D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.822D-04-0.380D-02 0.639D-02 0.242D-01 0.368D-01-0.294D-01
 Coeff-Com: -0.237D+00-0.202D+00 0.464D+00 0.941D+00
 Coeff:      0.822D-04-0.380D-02 0.639D-02 0.242D-01 0.368D-01-0.294D-01
 Coeff:     -0.237D+00-0.202D+00 0.464D+00 0.941D+00
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=1.21D-07 MaxDP=1.72D-05 DE=-1.33D-09 OVMax= 1.78D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.48D-08    CP:  9.99D-01  1.10D+00  1.11D+00  9.96D-01  6.81D-01
                    CP:  1.08D+00  1.43D+00  1.73D+00  1.81D+00  1.22D+00
 E= -3364.12998750026     Delta-E=       -0.000000000334 Rises=F Damp=F
 DIIS: error= 1.56D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3364.12998750026     IErMin=11 ErrMin= 1.56D-07
 ErrMax= 1.56D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-11 BMatP= 1.07D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.851D-04-0.185D-02 0.119D-02 0.729D-02 0.115D-01 0.149D-01
 Coeff-Com: -0.157D-01-0.108D+00-0.880D-01 0.347D+00 0.832D+00
 Coeff:      0.851D-04-0.185D-02 0.119D-02 0.729D-02 0.115D-01 0.149D-01
 Coeff:     -0.157D-01-0.108D+00-0.880D-01 0.347D+00 0.832D+00
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=5.53D-08 MaxDP=1.19D-05 DE=-3.34D-10 OVMax= 1.01D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.01D-08    CP:  9.99D-01  1.10D+00  1.11D+00  9.99D-01  6.81D-01
                    CP:  1.07D+00  1.42D+00  1.81D+00  1.94D+00  1.31D+00
                    CP:  1.07D+00
 E= -3364.12998750017     Delta-E=        0.000000000088 Rises=F Damp=F
 DIIS: error= 1.34D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -3364.12998750026     IErMin=12 ErrMin= 1.34D-07
 ErrMax= 1.34D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-11 BMatP= 3.27D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.828D-05 0.758D-03-0.143D-02-0.573D-02-0.854D-02 0.921D-02
 Coeff-Com:  0.684D-01 0.347D-01-0.145D+00-0.189D+00 0.787D-01 0.116D+01
 Coeff:     -0.828D-05 0.758D-03-0.143D-02-0.573D-02-0.854D-02 0.921D-02
 Coeff:      0.684D-01 0.347D-01-0.145D+00-0.189D+00 0.787D-01 0.116D+01
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=3.47D-08 MaxDP=5.04D-06 DE= 8.82D-11 OVMax= 1.05D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.05D-08    CP:  9.99D-01  1.10D+00  1.11D+00  9.99D-01  6.81D-01
                    CP:  1.08D+00  1.44D+00  1.83D+00  2.00D+00  1.41D+00
                    CP:  1.26D+00  1.49D+00
 E= -3364.12998750009     Delta-E=        0.000000000083 Rises=F Damp=F
 DIIS: error= 1.10D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=11 EnMin= -3364.12998750026     IErMin=13 ErrMin= 1.10D-07
 ErrMax= 1.10D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.51D-12 BMatP= 1.32D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.538D-04 0.136D-02-0.106D-02-0.641D-02-0.999D-02-0.584D-02
 Coeff-Com:  0.366D-01 0.715D-01-0.339D-02-0.252D+00-0.500D+00 0.407D+00
 Coeff-Com:  0.126D+01
 Coeff:     -0.538D-04 0.136D-02-0.106D-02-0.641D-02-0.999D-02-0.584D-02
 Coeff:      0.366D-01 0.715D-01-0.339D-02-0.252D+00-0.500D+00 0.407D+00
 Coeff:      0.126D+01
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=4.07D-08 MaxDP=5.98D-06 DE= 8.28D-11 OVMax= 1.34D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.56D-08    CP:  9.99D-01  1.10D+00  1.11D+00  9.98D-01  6.80D-01
                    CP:  1.08D+00  1.47D+00  1.88D+00  2.05D+00  1.51D+00
                    CP:  1.48D+00  2.11D+00  1.96D+00
 E= -3364.12998750011     Delta-E=       -0.000000000027 Rises=F Damp=F
 DIIS: error= 7.83D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=11 EnMin= -3364.12998750026     IErMin=14 ErrMin= 7.83D-08
 ErrMax= 7.83D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-12 BMatP= 8.51D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.501D-05-0.508D-03 0.108D-02 0.393D-02 0.505D-02-0.553D-02
 Coeff-Com: -0.452D-01-0.237D-01 0.937D-01 0.147D+00-0.864D-01-0.810D+00
 Coeff-Com:  0.619D-01 0.166D+01
 Coeff:      0.501D-05-0.508D-03 0.108D-02 0.393D-02 0.505D-02-0.553D-02
 Coeff:     -0.452D-01-0.237D-01 0.937D-01 0.147D+00-0.864D-01-0.810D+00
 Coeff:      0.619D-01 0.166D+01
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=5.02D-08 MaxDP=8.34D-06 DE=-2.73D-11 OVMax= 1.58D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.46D-08    CP:  9.99D-01  1.10D+00  1.11D+00  9.97D-01  6.78D-01
                    CP:  1.08D+00  1.48D+00  1.93D+00  2.14D+00  1.52D+00
                    CP:  1.66D+00  2.92D+00  3.00D+00  2.16D+00
 E= -3364.12998750001     Delta-E=        0.000000000107 Rises=F Damp=F
 DIIS: error= 4.31D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=11 EnMin= -3364.12998750026     IErMin=15 ErrMin= 4.31D-08
 ErrMax= 4.31D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-12 BMatP= 4.19D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.212D-04-0.607D-03 0.702D-03 0.293D-02 0.462D-02 0.122D-02
 Coeff-Com: -0.218D-01-0.301D-01 0.161D-01 0.129D+00 0.159D+00-0.310D+00
 Coeff-Com: -0.420D+00 0.278D+00 0.119D+01
 Coeff:      0.212D-04-0.607D-03 0.702D-03 0.293D-02 0.462D-02 0.122D-02
 Coeff:     -0.218D-01-0.301D-01 0.161D-01 0.129D+00 0.159D+00-0.310D+00
 Coeff:     -0.420D+00 0.278D+00 0.119D+01
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=2.68D-08 MaxDP=4.63D-06 DE= 1.07D-10 OVMax= 8.19D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.56D-08    CP:  9.99D-01  1.10D+00  1.11D+00  9.97D-01  6.77D-01
                    CP:  1.08D+00  1.49D+00  1.94D+00  2.18D+00  1.57D+00
                    CP:  1.72D+00  3.00D+00  3.00D+00  2.87D+00  1.71D+00
 E= -3364.12998749999     Delta-E=        0.000000000015 Rises=F Damp=F
 DIIS: error= 2.16D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=11 EnMin= -3364.12998750026     IErMin=16 ErrMin= 2.16D-08
 ErrMax= 2.16D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.71D-13 BMatP= 1.54D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.511D-05 0.437D-04-0.250D-03-0.105D-02-0.992D-03 0.336D-02
 Coeff-Com:  0.157D-01 0.192D-02-0.438D-01-0.270D-01 0.952D-01 0.301D+00
 Coeff-Com: -0.165D+00-0.797D+00 0.461D+00 0.116D+01
 Coeff:      0.511D-05 0.437D-04-0.250D-03-0.105D-02-0.992D-03 0.336D-02
 Coeff:      0.157D-01 0.192D-02-0.438D-01-0.270D-01 0.952D-01 0.301D+00
 Coeff:     -0.165D+00-0.797D+00 0.461D+00 0.116D+01
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=2.04D-08 MaxDP=3.68D-06 DE= 1.46D-11 OVMax= 5.94D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  8.62D-09    CP:  9.99D-01  1.10D+00  1.11D+00  9.96D-01  6.77D-01
                    CP:  1.08D+00  1.50D+00  1.95D+00  2.21D+00  1.59D+00
                    CP:  1.82D+00  3.00D+00  3.00D+00  3.00D+00  2.40D+00
                    CP:  1.68D+00
 E= -3364.12998750029     Delta-E=       -0.000000000296 Rises=F Damp=F
 DIIS: error= 7.87D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3364.12998750029     IErMin=17 ErrMin= 7.87D-09
 ErrMax= 7.87D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-13 BMatP= 7.71D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.557D-05 0.227D-03-0.332D-03-0.133D-02-0.206D-02 0.764D-03
 Coeff-Com:  0.130D-01 0.109D-01-0.206D-01-0.533D-01-0.247D-01 0.211D+00
 Coeff-Com:  0.968D-01-0.377D+00-0.239D+00 0.376D+00 0.101D+01
 Coeff:     -0.557D-05 0.227D-03-0.332D-03-0.133D-02-0.206D-02 0.764D-03
 Coeff:      0.130D-01 0.109D-01-0.206D-01-0.533D-01-0.247D-01 0.211D+00
 Coeff:      0.968D-01-0.377D+00-0.239D+00 0.376D+00 0.101D+01
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=8.67D-09 MaxDP=1.46D-06 DE=-2.96D-10 OVMax= 2.35D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.09D-09    CP:  9.99D-01  1.10D+00  1.11D+00  9.96D-01  6.77D-01
                    CP:  1.08D+00  1.49D+00  1.96D+00  2.23D+00  1.59D+00
                    CP:  1.86D+00  3.00D+00  3.00D+00  3.00D+00  2.67D+00
                    CP:  1.93D+00  1.47D+00
 E= -3364.12998750024     Delta-E=        0.000000000053 Rises=F Damp=F
 DIIS: error= 6.17D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -3364.12998750029     IErMin=18 ErrMin= 6.17D-09
 ErrMax= 6.17D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-13 BMatP= 2.62D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.254D-05 0.481D-04-0.325D-04-0.102D-03-0.315D-03-0.588D-03
 Coeff-Com:  0.487D-05 0.204D-02 0.458D-02-0.747D-02-0.281D-01-0.107D-01
 Coeff-Com:  0.625D-01 0.790D-01-0.158D+00-0.166D+00 0.266D+00 0.957D+00
 Coeff:     -0.254D-05 0.481D-04-0.325D-04-0.102D-03-0.315D-03-0.588D-03
 Coeff:      0.487D-05 0.204D-02 0.458D-02-0.747D-02-0.281D-01-0.107D-01
 Coeff:      0.625D-01 0.790D-01-0.158D+00-0.166D+00 0.266D+00 0.957D+00
 Gap=     0.177 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=3.31D-09 MaxDP=5.87D-07 DE= 5.28D-11 OVMax= 5.14D-07

 Error on total polarization charges =  0.01725
 SCF Done:  E(UBHandHLYP) =  -3364.12998750     A.U. after   18 cycles
            NFock= 18  Conv=0.33D-08     -V/T= 2.0018
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7772 S= 0.5135
 <L.S>= 0.000000000000E+00
 KE= 3.358211890434D+03 PE=-1.509165201940D+04 EE= 4.783577485659D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7772,   after     0.7503
 Leave Link  502 at Tue May 18 04:16:29 2021, MaxMem=  4294967296 cpu:     18595.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   861
 NBasis=   863 NAE=   122 NBE=   121 NFC=     0 NFV=     0
 NROrb=    861 NOA=   122 NOB=   121 NVA=   739 NVB=   740

 **** Warning!!: The largest alpha MO coefficient is  0.13875376D+03


 **** Warning!!: The largest beta MO coefficient is  0.14432673D+03

 Leave Link  801 at Tue May 18 04:16:29 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    57.
 Will process     58 centers per pass.
 Leave Link 1101 at Tue May 18 04:16:32 2021, MaxMem=  4294967296 cpu:        55.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue May 18 04:16:32 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    57.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966736.
 G2DrvN: will do    58 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     257
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue May 18 04:53:26 2021, MaxMem=  4294967296 cpu:     35108.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=11111111111111111111111111111111111111111111111111
          IDoAtm=1111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965000 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 720000000 NMat= 174 IRICut=     435 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  174 NMatS0=    174 NMatT0=    0 NMatD0=  174 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   174 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    171 vectors produced by pass  0 Test12= 1.80D-13 1.00D-09 XBig12= 5.05D+02 5.48D+00.
 AX will form   171 AO Fock derivatives at one time.
    171 vectors produced by pass  1 Test12= 1.80D-13 1.00D-09 XBig12= 5.15D+01 1.62D+00.
    171 vectors produced by pass  2 Test12= 1.80D-13 1.00D-09 XBig12= 2.63D+00 5.14D-01.
    171 vectors produced by pass  3 Test12= 1.80D-13 1.00D-09 XBig12= 4.68D-02 4.34D-02.
    171 vectors produced by pass  4 Test12= 1.80D-13 1.00D-09 XBig12= 5.12D-04 2.59D-03.
    171 vectors produced by pass  5 Test12= 1.80D-13 1.00D-09 XBig12= 6.05D-06 1.68D-04.
    157 vectors produced by pass  6 Test12= 1.80D-13 1.00D-09 XBig12= 5.12D-08 7.95D-06.
     65 vectors produced by pass  7 Test12= 1.80D-13 1.00D-09 XBig12= 3.87D-10 7.10D-07.
      7 vectors produced by pass  8 Test12= 1.80D-13 1.00D-09 XBig12= 3.73D-12 9.76D-08.
      3 vectors produced by pass  9 Test12= 1.80D-13 1.00D-09 XBig12= 2.27D-13 3.24D-08.
      3 vectors produced by pass 10 Test12= 1.80D-13 1.00D-09 XBig12= 1.05D-13 1.36D-08.
      3 vectors produced by pass 11 Test12= 1.80D-13 1.00D-09 XBig12= 8.72D-13 5.00D-08.
      3 vectors produced by pass 12 Test12= 1.80D-13 1.00D-09 XBig12= 2.33D-13 2.41D-08.
      3 vectors produced by pass 13 Test12= 1.80D-13 1.00D-09 XBig12= 2.22D-13 1.88D-08.
      3 vectors produced by pass 14 Test12= 1.80D-13 1.00D-09 XBig12= 3.59D-13 2.74D-08.
      3 vectors produced by pass 15 Test12= 1.80D-13 1.00D-09 XBig12= 7.94D-14 1.41D-08.
      3 vectors produced by pass 16 Test12= 1.80D-13 1.00D-09 XBig12= 2.44D-13 1.96D-08.
      3 vectors produced by pass 17 Test12= 1.80D-13 1.00D-09 XBig12= 4.73D-14 1.27D-08.
      3 vectors produced by pass 18 Test12= 1.80D-13 1.00D-09 XBig12= 1.35D-13 1.66D-08.
      3 vectors produced by pass 19 Test12= 1.80D-13 1.00D-09 XBig12= 6.52D-14 1.22D-08.
      3 vectors produced by pass 20 Test12= 1.80D-13 1.00D-09 XBig12= 1.33D-13 1.56D-08.
      3 vectors produced by pass 21 Test12= 1.80D-13 1.00D-09 XBig12= 1.22D-13 1.84D-08.
      3 vectors produced by pass 22 Test12= 1.80D-13 1.00D-09 XBig12= 1.41D-13 1.68D-08.
      3 vectors produced by pass 23 Test12= 1.80D-13 1.00D-09 XBig12= 8.23D-14 1.49D-08.
      3 vectors produced by pass 24 Test12= 1.80D-13 1.00D-09 XBig12= 2.33D-13 2.98D-08.
      2 vectors produced by pass 25 Test12= 1.80D-13 1.00D-09 XBig12= 4.37D-14 8.96D-09.
      1 vectors produced by pass 26 Test12= 1.80D-13 1.00D-09 XBig12= 2.71D-16 1.16D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 5.68D-14
 Solved reduced A of dimension  1306 with   174 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      404.17 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue May 18 10:53:56 2021, MaxMem=  4294967296 cpu:    343353.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     257
 Leave Link  701 at Tue May 18 10:54:40 2021, MaxMem=  4294967296 cpu:       711.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue May 18 10:54:40 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue May 18 11:17:31 2021, MaxMem=  4294967296 cpu:     21844.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-5.00924151D+00 2.40715287D+00-6.28113158D+00
 Polarizability= 5.44989728D+02 2.16910003D+01 3.26753382D+02
                 3.34669871D+00 1.78600437D+01 3.40777913D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000478    0.000004678   -0.000002012
      2        6           0.000000589    0.000004734   -0.000000978
      3        6           0.000000330    0.000003558   -0.000001847
      4        6          -0.000001928    0.000002481   -0.000001688
      5        6          -0.000001152    0.000005053   -0.000002973
      6        6          -0.000000864    0.000004767   -0.000002289
      7        6           0.000001134    0.000002331    0.000001416
      8        6          -0.000000756    0.000004999    0.000000650
      9        1          -0.000000285    0.000002166   -0.000002115
     10        1           0.000003606   -0.000000003   -0.000002754
     11        1           0.000002078    0.000003822   -0.000002351
     12        1          -0.000001080    0.000005627   -0.000002386
     13        1           0.000000332    0.000005724   -0.000002958
     14        1           0.000000342    0.000003731   -0.000000827
     15        1          -0.000002092    0.000004233   -0.000001169
     16        1          -0.000000716   -0.000005158    0.000002900
     17        6          -0.000000157   -0.000004084    0.000002223
     18        6          -0.000000088   -0.000006369    0.000003339
     19        6          -0.000001208   -0.000006146    0.000003680
     20        1          -0.000000639   -0.000001209    0.000001310
     21        1          -0.000001814   -0.000002819    0.000001556
     22        1          -0.000001032   -0.000005850    0.000003428
     23        1          -0.000005755    0.000003242    0.000000770
     24        1           0.000001221   -0.000004320    0.000001874
     25        6          -0.000000006   -0.000000918    0.000002087
     26        6          -0.000001255   -0.000004298    0.000002310
     27        7           0.000010345   -0.000011222   -0.000004985
     28        6          -0.000000720   -0.000003039    0.000000827
     29        6          -0.000000852   -0.000003385    0.000002072
     30        1          -0.000001009   -0.000004869    0.000002971
     31        1           0.000002675   -0.000000493   -0.000000897
     32        6           0.000000034   -0.000001630    0.000001678
     33        1          -0.000001024   -0.000003822    0.000002711
     34        1          -0.000000446   -0.000001666    0.000001775
     35        6          -0.000000246   -0.000003441    0.000000975
     36        8           0.000002428   -0.000000823   -0.000000181
     37        1           0.000000802   -0.000000853    0.000000161
     38        1           0.000001022   -0.000001288   -0.000000400
     39        8           0.000000350    0.000000418    0.000000169
     40       29           0.000001394   -0.000000529   -0.000002998
     41       17          -0.000000760    0.000000620   -0.000000677
     42        8          -0.000001745   -0.000000605    0.000000269
     43        8           0.000001294    0.000001815    0.000002021
     44        1          -0.000000635   -0.000002207    0.000005763
     45        6          -0.000002726    0.000004359   -0.000001004
     46        8          -0.000001426    0.000003221   -0.000000875
     47        8          -0.000000288    0.000001594   -0.000000747
     48        1          -0.000000050    0.000004341   -0.000001863
     49        7          -0.000000238   -0.000002875   -0.000003356
     50        1           0.000000300    0.000001866   -0.000000745
     51        1          -0.000002257    0.000000961   -0.000002524
     52        1          -0.000000355    0.000000463   -0.000000371
     53        1          -0.000002305    0.000000577    0.000000893
     54        1           0.000002846    0.000000627   -0.000001378
     55        1           0.000002484    0.000000035   -0.000000826
     56        1          -0.000001652   -0.000000487    0.000000929
     57        1           0.000003473    0.000002364   -0.000000583
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000011222 RMS     0.000002727
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue May 18 11:17:32 2021, MaxMem=  4294967296 cpu:         9.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000006832 RMS     0.000001426
 Search for a local minimum.
 Step number   4 out of a maximum of  342
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .14256D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.18D-06 DEPred=-9.47D-07 R= 2.30D+00
 TightC=F SS=  1.41D+00  RLast= 1.89D-02 DXNew= 1.2613D-01 5.6702D-02
 Trust test= 2.30D+00 RLast= 1.89D-02 DXMaxT set to 7.50D-02
 ITU=  1 -1 -1  0
     Eigenvalues ---    0.00027   0.00036   0.00063   0.00082   0.00235
     Eigenvalues ---    0.00250   0.00262   0.00317   0.00323   0.00346
     Eigenvalues ---    0.00395   0.00418   0.00423   0.00469   0.00552
     Eigenvalues ---    0.00601   0.00713   0.00798   0.01001   0.01070
     Eigenvalues ---    0.01114   0.01196   0.01240   0.01624   0.01670
     Eigenvalues ---    0.01782   0.01793   0.01891   0.01919   0.01956
     Eigenvalues ---    0.02200   0.02259   0.02307   0.02350   0.02473
     Eigenvalues ---    0.02585   0.02621   0.02703   0.02731   0.02864
     Eigenvalues ---    0.02996   0.03103   0.03112   0.03113   0.03149
     Eigenvalues ---    0.03355   0.03712   0.03935   0.04204   0.04381
     Eigenvalues ---    0.04501   0.04556   0.04698   0.04762   0.04886
     Eigenvalues ---    0.04959   0.05114   0.05213   0.05525   0.05956
     Eigenvalues ---    0.06105   0.06155   0.06523   0.06750   0.06915
     Eigenvalues ---    0.07474   0.07912   0.08017   0.08200   0.08499
     Eigenvalues ---    0.08794   0.09140   0.09643   0.09872   0.10536
     Eigenvalues ---    0.10874   0.11333   0.11798   0.11837   0.11988
     Eigenvalues ---    0.12051   0.12216   0.12301   0.12639   0.12916
     Eigenvalues ---    0.12958   0.13102   0.13321   0.13392   0.13471
     Eigenvalues ---    0.14129   0.14257   0.14525   0.15038   0.15804
     Eigenvalues ---    0.16156   0.16710   0.17424   0.18434   0.19047
     Eigenvalues ---    0.19348   0.19860   0.20204   0.20327   0.20347
     Eigenvalues ---    0.20494   0.20518   0.20646   0.20911   0.21113
     Eigenvalues ---    0.21463   0.22471   0.25029   0.27576   0.27929
     Eigenvalues ---    0.28507   0.29001   0.29407   0.30863   0.31471
     Eigenvalues ---    0.31546   0.32361   0.33000   0.33367   0.34141
     Eigenvalues ---    0.34405   0.34519   0.34607   0.35518   0.35967
     Eigenvalues ---    0.36110   0.36432   0.36656   0.37379   0.37726
     Eigenvalues ---    0.37783   0.37821   0.37954   0.37990   0.38434
     Eigenvalues ---    0.38480   0.38586   0.38642   0.38687   0.41228
     Eigenvalues ---    0.43591   0.43766   0.44340   0.45333   0.45506
     Eigenvalues ---    0.45799   0.45908   0.46317   0.47249   0.48202
     Eigenvalues ---    0.49860   0.49979   0.52772   0.53792   0.55429
     Eigenvalues ---    0.57026   0.57293   0.57719   0.57917   0.58359
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     4    3    2    1
 RFO step:  Lambda=-2.47320940D-09.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC= -1.05D-07 SmlDif=  1.00D-05
 RMS Error=  0.9028087967D-05 NUsed= 4 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.62118    0.24015    0.14193   -0.00326
 Iteration  1 RMS(Cart)=  0.00031954 RMS(Int)=  0.00000009
 Iteration  2 RMS(Cart)=  0.00000008 RMS(Int)=  0.00000005
 ITry= 1 IFail=0 DXMaxC= 1.73D-03 DCOld= 1.00D+10 DXMaxT= 7.50D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.56252   0.00000   0.00000   0.00000   0.00000   2.56252
    R2        2.67498   0.00000  -0.00001   0.00000  -0.00001   2.67497
    R3        2.03032   0.00000   0.00000   0.00000   0.00000   2.03032
    R4        2.68905   0.00000   0.00001   0.00000   0.00001   2.68905
    R5        2.03085   0.00000   0.00000   0.00000   0.00000   2.03085
    R6        2.70400   0.00000  -0.00001   0.00000  -0.00001   2.70399
    R7        2.80523   0.00000   0.00000   0.00000   0.00000   2.80523
    R8        2.56112   0.00000   0.00000   0.00000   0.00000   2.56111
    R9        2.03150   0.00000   0.00000   0.00000   0.00000   2.03150
   R10        2.66658   0.00000   0.00001   0.00000   0.00001   2.66659
   R11        2.02987   0.00000   0.00000   0.00000   0.00000   2.02987
   R12        2.03265   0.00000   0.00000   0.00000   0.00000   2.03265
   R13        2.89939   0.00000   0.00000   0.00000   0.00000   2.89939
   R14        2.04739   0.00000   0.00000   0.00000   0.00000   2.04739
   R15        2.06016   0.00000   0.00000   0.00000   0.00000   2.06016
   R16        2.86410   0.00000   0.00000   0.00000   0.00000   2.86410
   R17        2.77266   0.00000   0.00000   0.00000   0.00000   2.77266
   R18        2.04658   0.00000   0.00000   0.00000   0.00000   2.04658
   R19        2.03407   0.00000   0.00000   0.00000   0.00000   2.03407
   R20        2.62145   0.00000   0.00000   0.00000   0.00000   2.62145
   R21        2.61435   0.00000   0.00000   0.00000   0.00000   2.61435
   R22        2.03631   0.00000   0.00000   0.00000   0.00000   2.03631
   R23        2.62459   0.00000   0.00000   0.00000   0.00000   2.62459
   R24        2.03391   0.00000   0.00000   0.00000   0.00000   2.03391
   R25        2.62102   0.00000   0.00000   0.00000   0.00000   2.62102
   R26        2.05257   0.00000   0.00000   0.00000   0.00000   2.05257
   R27        1.91828   0.00000   0.00000   0.00000   0.00001   1.91829
   R28        1.91680   0.00000   0.00000   0.00000   0.00000   1.91681
   R29        2.84920   0.00000  -0.00001   0.00000  -0.00001   2.84919
   R30        2.63055   0.00000   0.00000   0.00000   0.00000   2.63055
   R31        2.61413   0.00000   0.00000   0.00000   0.00000   2.61413
   R32        2.03417   0.00000   0.00000   0.00000   0.00000   2.03417
   R33        2.83282   0.00000  -0.00001   0.00000  -0.00001   2.83281
   R34        1.91879   0.00000  -0.00001   0.00000  -0.00001   1.91878
   R35        2.87438   0.00000   0.00000   0.00000   0.00000   2.87438
   R36        2.04655   0.00000  -0.00001   0.00000   0.00000   2.04654
   R37        2.03667   0.00000   0.00000   0.00000   0.00000   2.03667
   R38        2.05552   0.00000   0.00000   0.00000   0.00000   2.05552
   R39        2.89793   0.00000  -0.00001   0.00000  -0.00001   2.89792
   R40        2.04895   0.00000   0.00000   0.00000   0.00000   2.04895
   R41        2.68683   0.00000  -0.00001   0.00000  -0.00001   2.68683
   R42        2.55728   0.00000   0.00000   0.00000   0.00000   2.55728
   R43        1.80887   0.00000   0.00000   0.00000   0.00000   1.80887
   R44        3.68476   0.00000  -0.00005  -0.00002  -0.00007   3.68469
   R45        3.44098   0.00000  -0.00001   0.00000   0.00000   3.44097
   R46        4.11400   0.00000   0.00000   0.00000   0.00001   4.11400
   R47        4.64495   0.00000  -0.00008  -0.00002  -0.00010   4.64485
   R48        3.40168   0.00000   0.00001   0.00000   0.00000   3.40168
   R49        3.62713   0.00000   0.00000   0.00000   0.00000   3.62714
   R50        1.80188   0.00000   0.00000   0.00000   0.00000   1.80188
   R51        1.80264   0.00000   0.00000   0.00000   0.00000   1.80264
   R52        1.79988   0.00000   0.00000   0.00000   0.00000   1.79988
   R53        1.81625   0.00000   0.00000   0.00000   0.00000   1.81626
   R54        3.53306   0.00000   0.00004   0.00003   0.00008   3.53314
   R55        2.62757   0.00000   0.00000   0.00000   0.00000   2.62757
   R56        2.62201   0.00000   0.00000   0.00000   0.00000   2.62201
   R57        2.06262   0.00000   0.00000   0.00000   0.00000   2.06262
   R58        1.80133   0.00000   0.00000   0.00000   0.00000   1.80133
   R59        1.90709   0.00000   0.00000   0.00000   0.00000   1.90709
   R60        1.93563   0.00000   0.00000   0.00000   0.00000   1.93564
    A1        2.08785   0.00000   0.00000   0.00000   0.00000   2.08784
    A2        2.11149   0.00000   0.00000   0.00000   0.00000   2.11149
    A3        2.08384   0.00000   0.00000   0.00000   0.00000   2.08385
    A4        2.09637   0.00000   0.00000   0.00000   0.00000   2.09637
    A5        2.11184   0.00000   0.00000   0.00000   0.00000   2.11185
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   D133      -1.21130   0.00000   0.00008  -0.00002   0.00007  -1.21124
   D134      -0.69573   0.00000   0.00013  -0.00002   0.00011  -0.69562
   D135      -2.82195   0.00000   0.00012  -0.00002   0.00010  -2.82185
   D136      -2.19502   0.00000   0.00011  -0.00002   0.00009  -2.19493
   D137       1.96195   0.00000   0.00010  -0.00002   0.00008   1.96203
   D138       2.82823   0.00000  -0.00003   0.00000  -0.00004   2.82819
   D139      -1.62620   0.00000  -0.00009   0.00000  -0.00009  -1.62629
   D140      -0.16034   0.00000   0.00000   0.00001   0.00000  -0.16034
   D141       2.75810   0.00000   0.00004  -0.00001   0.00004   2.75814
   D142       0.62964   0.00000   0.00001  -0.00001   0.00001   0.62965
   D143      -1.39692   0.00000   0.00003  -0.00002   0.00001  -1.39691
   D144       1.32571   0.00000  -0.00008   0.00000  -0.00008   1.32563
   D145      -0.80275   0.00000  -0.00011   0.00000  -0.00011  -0.80286
   D146      -2.82932   0.00000  -0.00009  -0.00001  -0.00010  -2.82942
   D147      -0.32571   0.00000   0.00000  -0.00001  -0.00001  -0.32571
   D148      -2.45417   0.00000  -0.00003  -0.00001  -0.00004  -2.45421
   D149       1.80245   0.00000  -0.00001  -0.00002  -0.00003   1.80242
   D150      -2.31393   0.00000  -0.00028   0.00003  -0.00025  -2.31418
   D151       0.03471   0.00000  -0.00038   0.00004  -0.00034   0.03437
   D152       2.88423   0.00000   0.00017   0.00015   0.00032   2.88455
   D153       0.77171   0.00000   0.00023   0.00018   0.00040   0.77211
   D154      -2.84500   0.00000   0.00002  -0.00002   0.00000  -2.84499
   D155       1.38984   0.00000   0.00002  -0.00002   0.00001   1.38985
   D156      -0.74050   0.00000   0.00002  -0.00001   0.00001  -0.74049
   D157       0.59191   0.00000   0.00000   0.00000   0.00000   0.59191
   D158       2.63544   0.00000   0.00001  -0.00001   0.00000   2.63544
   D159      -1.52404   0.00000   0.00000  -0.00001  -0.00001  -1.52405
   D160       2.31250   0.00000  -0.00006  -0.00018  -0.00024   2.31226
   D161       0.24371   0.00000  -0.00004  -0.00017  -0.00021   0.24350
   D162      -1.76099   0.00000  -0.00004  -0.00018  -0.00022  -1.76121
         Item               Value     Threshold  Converged?
 Maximum Force            0.000007     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.001730     0.001800     YES
 RMS     Displacement     0.000320     0.001200     YES
 Predicted change in Energy=-1.146432D-08
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.356          -DE/DX =    0.0                 !
 ! R2    R(1,6)                  1.4155         -DE/DX =    0.0                 !
 ! R3    R(1,13)                 1.0744         -DE/DX =    0.0                 !
 ! R4    R(2,3)                  1.423          -DE/DX =    0.0                 !
 ! R5    R(2,11)                 1.0747         -DE/DX =    0.0                 !
 ! R6    R(3,4)                  1.4309         -DE/DX =    0.0                 !
 ! R7    R(3,7)                  1.4845         -DE/DX =    0.0                 !
 ! R8    R(4,5)                  1.3553         -DE/DX =    0.0                 !
 ! R9    R(4,14)                 1.075          -DE/DX =    0.0                 !
 ! R10   R(5,6)                  1.4111         -DE/DX =    0.0                 !
 ! R11   R(5,15)                 1.0742         -DE/DX =    0.0                 !
 ! R12   R(6,12)                 1.0756         -DE/DX =    0.0                 !
 ! R13   R(7,8)                  1.5343         -DE/DX =    0.0                 !
 ! R14   R(7,9)                  1.0834         -DE/DX =    0.0                 !
 ! R15   R(7,10)                 1.0902         -DE/DX =    0.0                 !
 ! R16   R(8,45)                 1.5156         -DE/DX =    0.0                 !
 ! R17   R(8,49)                 1.4672         -DE/DX =    0.0                 !
 ! R18   R(8,51)                 1.083          -DE/DX =    0.0                 !
 ! R19   R(16,17)                1.0764         -DE/DX =    0.0                 !
 ! R20   R(17,18)                1.3872         -DE/DX =    0.0                 !
 ! R21   R(17,19)                1.3835         -DE/DX =    0.0                 !
 ! R22   R(18,21)                1.0776         -DE/DX =    0.0                 !
 ! R23   R(18,25)                1.3889         -DE/DX =    0.0                 !
 ! R24   R(19,22)                1.0763         -DE/DX =    0.0                 !
 ! R25   R(19,26)                1.387          -DE/DX =    0.0                 !
 ! R26   R(20,28)                1.0862         -DE/DX =    0.0                 !
 ! R27   R(23,27)                1.0151         -DE/DX =    0.0                 !
 ! R28   R(24,27)                1.0143         -DE/DX =    0.0                 !
 ! R29   R(25,28)                1.5077         -DE/DX =    0.0                 !
 ! R30   R(25,29)                1.392          -DE/DX =    0.0                 !
 ! R31   R(26,29)                1.3833         -DE/DX =    0.0                 !
 ! R32   R(26,30)                1.0764         -DE/DX =    0.0                 !
 ! R33   R(27,32)                1.4991         -DE/DX =    0.0                 !
 ! R34   R(27,44)                1.0154         -DE/DX =    0.0                 !
 ! R35   R(28,32)                1.5211         -DE/DX =    0.0                 !
 ! R36   R(28,34)                1.083          -DE/DX =    0.0                 !
 ! R37   R(29,33)                1.0778         -DE/DX =    0.0                 !
 ! R38   R(31,35)                1.0877         -DE/DX =    0.0                 !
 ! R39   R(32,35)                1.5335         -DE/DX =    0.0                 !
 ! R40   R(32,38)                1.0843         -DE/DX =    0.0                 !
 ! R41   R(35,36)                1.4218         -DE/DX =    0.0                 !
 ! R42   R(35,39)                1.3533         -DE/DX =    0.0                 !
 ! R43   R(36,37)                0.9572         -DE/DX =    0.0                 !
 ! R44   R(36,55)                1.9499         -DE/DX =    0.0                 !
 ! R45   R(39,40)                1.8209         -DE/DX =    0.0                 !
 ! R46   R(40,41)                2.177          -DE/DX =    0.0                 !
 ! R47   R(40,42)                2.458          -DE/DX =    0.0                 !
 ! R48   R(40,47)                1.8001         -DE/DX =    0.0                 !
 ! R49   R(40,49)                1.9194         -DE/DX =    0.0                 !
 ! R50   R(42,53)                0.9535         -DE/DX =    0.0                 !
 ! R51   R(42,56)                0.9539         -DE/DX =    0.0                 !
 ! R52   R(43,54)                0.9525         -DE/DX =    0.0                 !
 ! R53   R(43,55)                0.9611         -DE/DX =    0.0                 !
 ! R54   R(43,57)                1.8696         -DE/DX =    0.0                 !
 ! R55   R(45,46)                1.3904         -DE/DX =    0.0                 !
 ! R56   R(45,47)                1.3875         -DE/DX =    0.0                 !
 ! R57   R(45,52)                1.0915         -DE/DX =    0.0                 !
 ! R58   R(46,48)                0.9532         -DE/DX =    0.0                 !
 ! R59   R(49,50)                1.0092         -DE/DX =    0.0                 !
 ! R60   R(49,57)                1.0243         -DE/DX =    0.0                 !
 ! A1    A(2,1,6)              119.6248         -DE/DX =    0.0                 !
 ! A2    A(2,1,13)             120.9797         -DE/DX =    0.0                 !
 ! A3    A(6,1,13)             119.3955         -DE/DX =    0.0                 !
 ! A4    A(1,2,3)              120.1133         -DE/DX =    0.0                 !
 ! A5    A(1,2,11)             120.9997         -DE/DX =    0.0                 !
 ! A6    A(3,2,11)             118.8867         -DE/DX =    0.0                 !
 ! A7    A(2,3,4)              119.4585         -DE/DX =    0.0                 !
 ! A8    A(2,3,7)              120.6142         -DE/DX =    0.0                 !
 ! A9    A(4,3,7)              119.9007         -DE/DX =    0.0                 !
 ! A10   A(3,4,5)              120.2898         -DE/DX =    0.0                 !
 ! A11   A(3,4,14)             119.0548         -DE/DX =    0.0                 !
 ! A12   A(5,4,14)             120.6518         -DE/DX =    0.0                 !
 ! A13   A(4,5,6)              119.3987         -DE/DX =    0.0                 !
 ! A14   A(4,5,15)             120.9957         -DE/DX =    0.0                 !
 ! A15   A(6,5,15)             119.6051         -DE/DX =    0.0                 !
 ! A16   A(1,6,5)              121.1119         -DE/DX =    0.0                 !
 ! A17   A(1,6,12)             119.3716         -DE/DX =    0.0                 !
 ! A18   A(5,6,12)             119.5159         -DE/DX =    0.0                 !
 ! A19   A(3,7,8)              112.6503         -DE/DX =    0.0                 !
 ! A20   A(3,7,9)              110.4166         -DE/DX =    0.0                 !
 ! A21   A(3,7,10)             107.4024         -DE/DX =    0.0                 !
 ! A22   A(8,7,9)              110.2051         -DE/DX =    0.0                 !
 ! A23   A(8,7,10)             108.02           -DE/DX =    0.0                 !
 ! A24   A(9,7,10)             107.9684         -DE/DX =    0.0                 !
 ! A25   A(7,8,45)             114.5892         -DE/DX =    0.0                 !
 ! A26   A(7,8,49)             112.4196         -DE/DX =    0.0                 !
 ! A27   A(7,8,51)             110.929          -DE/DX =    0.0                 !
 ! A28   A(45,8,49)            104.2831         -DE/DX =    0.0                 !
 ! A29   A(45,8,51)            107.0904         -DE/DX =    0.0                 !
 ! A30   A(49,8,51)            107.0007         -DE/DX =    0.0                 !
 ! A31   A(16,17,18)           119.7172         -DE/DX =    0.0                 !
 ! A32   A(16,17,19)           120.1801         -DE/DX =    0.0                 !
 ! A33   A(18,17,19)           120.1024         -DE/DX =    0.0                 !
 ! A34   A(17,18,21)           119.5274         -DE/DX =    0.0                 !
 ! A35   A(17,18,25)           120.7499         -DE/DX =    0.0                 !
 ! A36   A(21,18,25)           119.7199         -DE/DX =    0.0                 !
 ! A37   A(17,19,22)           120.2195         -DE/DX =    0.0                 !
 ! A38   A(17,19,26)           119.6267         -DE/DX =    0.0                 !
 ! A39   A(22,19,26)           120.1532         -DE/DX =    0.0                 !
 ! A40   A(18,25,28)           120.9525         -DE/DX =    0.0                 !
 ! A41   A(18,25,29)           118.6443         -DE/DX =    0.0                 !
 ! A42   A(28,25,29)           120.4024         -DE/DX =    0.0                 !
 ! A43   A(19,26,29)           120.1455         -DE/DX =    0.0                 !
 ! A44   A(19,26,30)           120.0782         -DE/DX =    0.0                 !
 ! A45   A(29,26,30)           119.7756         -DE/DX =    0.0                 !
 ! A46   A(23,27,24)           107.4659         -DE/DX =    0.0                 !
 ! A47   A(23,27,32)           111.9881         -DE/DX =    0.0                 !
 ! A48   A(23,27,44)           107.231          -DE/DX =    0.0                 !
 ! A49   A(24,27,32)           111.413          -DE/DX =    0.0                 !
 ! A50   A(24,27,44)           108.5924         -DE/DX =    0.0                 !
 ! A51   A(32,27,44)           109.9886         -DE/DX =    0.0                 !
 ! A52   A(20,28,25)           110.3024         -DE/DX =    0.0                 !
 ! A53   A(20,28,32)           109.5252         -DE/DX =    0.0                 !
 ! A54   A(20,28,34)           106.6773         -DE/DX =    0.0                 !
 ! A55   A(25,28,32)           113.3228         -DE/DX =    0.0                 !
 ! A56   A(25,28,34)           110.4388         -DE/DX =    0.0                 !
 ! A57   A(32,28,34)           106.2945         -DE/DX =    0.0                 !
 ! A58   A(25,29,26)           120.7305         -DE/DX =    0.0                 !
 ! A59   A(25,29,33)           119.7532         -DE/DX =    0.0                 !
 ! A60   A(26,29,33)           119.5136         -DE/DX =    0.0                 !
 ! A61   A(27,32,28)           110.4755         -DE/DX =    0.0                 !
 ! A62   A(27,32,35)           107.5642         -DE/DX =    0.0                 !
 ! A63   A(27,32,38)           105.6505         -DE/DX =    0.0                 !
 ! A64   A(28,32,35)           113.7839         -DE/DX =    0.0                 !
 ! A65   A(28,32,38)           110.6143         -DE/DX =    0.0                 !
 ! A66   A(35,32,38)           108.3815         -DE/DX =    0.0                 !
 ! A67   A(31,35,32)           109.5417         -DE/DX =    0.0                 !
 ! A68   A(31,35,36)           104.4406         -DE/DX =    0.0                 !
 ! A69   A(31,35,39)           113.4276         -DE/DX =    0.0                 !
 ! A70   A(32,35,36)           108.5806         -DE/DX =    0.0                 !
 ! A71   A(32,35,39)           108.2181         -DE/DX =    0.0                 !
 ! A72   A(36,35,39)           112.5027         -DE/DX =    0.0                 !
 ! A73   A(35,36,37)           108.2884         -DE/DX =    0.0                 !
 ! A74   A(35,36,55)           119.4815         -DE/DX =    0.0                 !
 ! A75   A(37,36,55)            98.1498         -DE/DX =    0.0                 !
 ! A76   A(35,39,40)           122.9463         -DE/DX =    0.0                 !
 ! A77   A(39,40,41)            93.4078         -DE/DX =    0.0                 !
 ! A78   A(39,40,42)            82.0655         -DE/DX =    0.0                 !
 ! A79   A(39,40,49)            89.5543         -DE/DX =    0.0                 !
 ! A80   A(41,40,42)           104.6497         -DE/DX =    0.0                 !
 ! A81   A(41,40,47)            91.1354         -DE/DX =    0.0                 !
 ! A82   A(42,40,47)            94.223          -DE/DX =    0.0                 !
 ! A83   A(42,40,49)            84.2858         -DE/DX =    0.0                 !
 ! A84   A(47,40,49)            86.3556         -DE/DX =    0.0                 !
 ! A85   A(40,42,53)           121.0508         -DE/DX =    0.0                 !
 ! A86   A(40,42,56)           107.4164         -DE/DX =    0.0                 !
 ! A87   A(53,42,56)           106.0603         -DE/DX =    0.0                 !
 ! A88   A(54,43,55)           106.7737         -DE/DX =    0.0                 !
 ! A89   A(54,43,57)           127.2406         -DE/DX =    0.0                 !
 ! A90   A(55,43,57)           100.9044         -DE/DX =    0.0                 !
 ! A91   A(8,45,46)            107.3407         -DE/DX =    0.0                 !
 ! A92   A(8,45,47)            107.7893         -DE/DX =    0.0                 !
 ! A93   A(8,45,52)            110.8761         -DE/DX =    0.0                 !
 ! A94   A(46,45,47)           110.6368         -DE/DX =    0.0                 !
 ! A95   A(46,45,52)           109.7462         -DE/DX =    0.0                 !
 ! A96   A(47,45,52)           110.3931         -DE/DX =    0.0                 !
 ! A97   A(45,46,48)           109.9452         -DE/DX =    0.0                 !
 ! A98   A(40,47,45)           114.3265         -DE/DX =    0.0                 !
 ! A99   A(8,49,40)            107.8481         -DE/DX =    0.0                 !
 ! A100  A(8,49,50)            113.1931         -DE/DX =    0.0                 !
 ! A101  A(8,49,57)            113.1485         -DE/DX =    0.0                 !
 ! A102  A(40,49,50)           106.7763         -DE/DX =    0.0                 !
 ! A103  A(40,49,57)           106.8394         -DE/DX =    0.0                 !
 ! A104  A(50,49,57)           108.6469         -DE/DX =    0.0                 !
 ! A105  A(36,55,43)           153.8875         -DE/DX =    0.0                 !
 ! A106  A(43,57,49)           163.7751         -DE/DX =    0.0                 !
 ! A107  L(39,40,47,41,-1)     184.5432         -DE/DX =    0.0                 !
 ! A108  L(41,40,49,39,-1)     182.962          -DE/DX =    0.0                 !
 ! A109  L(39,40,47,41,-2)     182.6536         -DE/DX =    0.0                 !
 ! A110  L(41,40,49,39,-2)     188.6225         -DE/DX =    0.0                 !
 ! D1    D(6,1,2,3)             -0.1582         -DE/DX =    0.0                 !
 ! D2    D(6,1,2,11)          -179.9499         -DE/DX =    0.0                 !
 ! D3    D(13,1,2,3)           179.7867         -DE/DX =    0.0                 !
 ! D4    D(13,1,2,11)           -0.005          -DE/DX =    0.0                 !
 ! D5    D(2,1,6,5)             -0.3171         -DE/DX =    0.0                 !
 ! D6    D(2,1,6,12)           179.9764         -DE/DX =    0.0                 !
 ! D7    D(13,1,6,5)           179.7371         -DE/DX =    0.0                 !
 ! D8    D(13,1,6,12)            0.0306         -DE/DX =    0.0                 !
 ! D9    D(1,2,3,4)              0.5566         -DE/DX =    0.0                 !
 ! D10   D(1,2,3,7)            178.6787         -DE/DX =    0.0                 !
 ! D11   D(11,2,3,4)          -179.6474         -DE/DX =    0.0                 !
 ! D12   D(11,2,3,7)            -1.5253         -DE/DX =    0.0                 !
 ! D13   D(2,3,4,5)             -0.4892         -DE/DX =    0.0                 !
 ! D14   D(2,3,4,14)           178.8214         -DE/DX =    0.0                 !
 ! D15   D(7,3,4,5)           -178.6249         -DE/DX =    0.0                 !
 ! D16   D(7,3,4,14)             0.6857         -DE/DX =    0.0                 !
 ! D17   D(2,3,7,8)            117.9997         -DE/DX =    0.0                 !
 ! D18   D(2,3,7,9)             -5.6875         -DE/DX =    0.0                 !
 ! D19   D(2,3,7,10)          -123.1796         -DE/DX =    0.0                 !
 ! D20   D(4,3,7,8)            -63.8865         -DE/DX =    0.0                 !
 ! D21   D(4,3,7,9)            172.4263         -DE/DX =    0.0                 !
 ! D22   D(4,3,7,10)            54.9342         -DE/DX =    0.0                 !
 ! D23   D(3,4,5,6)              0.0242         -DE/DX =    0.0                 !
 ! D24   D(3,4,5,15)           179.7702         -DE/DX =    0.0                 !
 ! D25   D(14,4,5,6)          -179.2753         -DE/DX =    0.0                 !
 ! D26   D(14,4,5,15)            0.4707         -DE/DX =    0.0                 !
 ! D27   D(4,5,6,1)              0.3843         -DE/DX =    0.0                 !
 ! D28   D(4,5,6,12)          -179.9096         -DE/DX =    0.0                 !
 ! D29   D(15,5,6,1)          -179.3653         -DE/DX =    0.0                 !
 ! D30   D(15,5,6,12)            0.3408         -DE/DX =    0.0                 !
 ! D31   D(3,7,8,45)           -65.6467         -DE/DX =    0.0                 !
 ! D32   D(3,7,8,49)           175.5176         -DE/DX =    0.0                 !
 ! D33   D(3,7,8,51)            55.7544         -DE/DX =    0.0                 !
 ! D34   D(9,7,8,45)            58.1577         -DE/DX =    0.0                 !
 ! D35   D(9,7,8,49)           -60.678          -DE/DX =    0.0                 !
 ! D36   D(9,7,8,51)           179.5588         -DE/DX =    0.0                 !
 ! D37   D(10,7,8,45)          175.8937         -DE/DX =    0.0                 !
 ! D38   D(10,7,8,49)           57.0581         -DE/DX =    0.0                 !
 ! D39   D(10,7,8,51)          -62.7052         -DE/DX =    0.0                 !
 ! D40   D(7,8,45,46)           70.8237         -DE/DX =    0.0                 !
 ! D41   D(7,8,45,47)         -169.9703         -DE/DX =    0.0                 !
 ! D42   D(7,8,45,52)          -49.037          -DE/DX =    0.0                 !
 ! D43   D(49,8,45,46)        -165.8572         -DE/DX =    0.0                 !
 ! D44   D(49,8,45,47)         -46.6512         -DE/DX =    0.0                 !
 ! D45   D(49,8,45,52)          74.282          -DE/DX =    0.0                 !
 ! D46   D(51,8,45,46)         -52.6585         -DE/DX =    0.0                 !
 ! D47   D(51,8,45,47)          66.5475         -DE/DX =    0.0                 !
 ! D48   D(51,8,45,52)        -172.5192         -DE/DX =    0.0                 !
 ! D49   D(7,8,49,40)          163.6608         -DE/DX =    0.0                 !
 ! D50   D(7,8,49,50)          -78.4444         -DE/DX =    0.0                 !
 ! D51   D(7,8,49,57)           45.7143         -DE/DX =    0.0                 !
 ! D52   D(45,8,49,40)          38.9437         -DE/DX =    0.0                 !
 ! D53   D(45,8,49,50)         156.8385         -DE/DX =    0.0                 !
 ! D54   D(45,8,49,57)         -79.0028         -DE/DX =    0.0                 !
 ! D55   D(51,8,49,40)         -74.319          -DE/DX =    0.0                 !
 ! D56   D(51,8,49,50)          43.5758         -DE/DX =    0.0                 !
 ! D57   D(51,8,49,57)         167.7344         -DE/DX =    0.0                 !
 ! D58   D(16,17,18,21)         -0.463          -DE/DX =    0.0                 !
 ! D59   D(16,17,18,25)       -179.848          -DE/DX =    0.0                 !
 ! D60   D(19,17,18,21)        179.3244         -DE/DX =    0.0                 !
 ! D61   D(19,17,18,25)         -0.0606         -DE/DX =    0.0                 !
 ! D62   D(16,17,19,22)         -0.0757         -DE/DX =    0.0                 !
 ! D63   D(16,17,19,26)        179.6385         -DE/DX =    0.0                 !
 ! D64   D(18,17,19,22)       -179.862          -DE/DX =    0.0                 !
 ! D65   D(18,17,19,26)         -0.1479         -DE/DX =    0.0                 !
 ! D66   D(17,18,25,28)       -179.4353         -DE/DX =    0.0                 !
 ! D67   D(17,18,25,29)          0.2452         -DE/DX =    0.0                 !
 ! D68   D(21,18,25,28)          1.1809         -DE/DX =    0.0                 !
 ! D69   D(21,18,25,29)       -179.1386         -DE/DX =    0.0                 !
 ! D70   D(17,19,26,29)          0.1675         -DE/DX =    0.0                 !
 ! D71   D(17,19,26,30)       -179.5257         -DE/DX =    0.0                 !
 ! D72   D(22,19,26,29)        179.8819         -DE/DX =    0.0                 !
 ! D73   D(22,19,26,30)          0.1887         -DE/DX =    0.0                 !
 ! D74   D(18,25,28,20)        -15.0976         -DE/DX =    0.0                 !
 ! D75   D(18,25,28,32)        108.1032         -DE/DX =    0.0                 !
 ! D76   D(18,25,28,34)       -132.7703         -DE/DX =    0.0                 !
 ! D77   D(29,25,28,20)        165.2275         -DE/DX =    0.0                 !
 ! D78   D(29,25,28,32)        -71.5717         -DE/DX =    0.0                 !
 ! D79   D(29,25,28,34)         47.5548         -DE/DX =    0.0                 !
 ! D80   D(18,25,29,26)         -0.2255         -DE/DX =    0.0                 !
 ! D81   D(18,25,29,33)        179.1717         -DE/DX =    0.0                 !
 ! D82   D(28,25,29,26)        179.4569         -DE/DX =    0.0                 !
 ! D83   D(28,25,29,33)         -1.146          -DE/DX =    0.0                 !
 ! D84   D(19,26,29,25)          0.021          -DE/DX =    0.0                 !
 ! D85   D(19,26,29,33)       -179.3776         -DE/DX =    0.0                 !
 ! D86   D(30,26,29,25)        179.7151         -DE/DX =    0.0                 !
 ! D87   D(30,26,29,33)          0.3165         -DE/DX =    0.0                 !
 ! D88   D(23,27,32,28)        -56.8213         -DE/DX =    0.0                 !
 ! D89   D(23,27,32,35)         67.91           -DE/DX =    0.0                 !
 ! D90   D(23,27,32,38)       -176.4843         -DE/DX =    0.0                 !
 ! D91   D(24,27,32,28)         63.5783         -DE/DX =    0.0                 !
 ! D92   D(24,27,32,35)       -171.6904         -DE/DX =    0.0                 !
 ! D93   D(24,27,32,38)        -56.0847         -DE/DX =    0.0                 !
 ! D94   D(44,27,32,28)       -175.9527         -DE/DX =    0.0                 !
 ! D95   D(44,27,32,35)        -51.2215         -DE/DX =    0.0                 !
 ! D96   D(44,27,32,38)         64.3843         -DE/DX =    0.0                 !
 ! D97   D(20,28,32,27)         63.1276         -DE/DX =    0.0                 !
 ! D98   D(20,28,32,35)        -57.9758         -DE/DX =    0.0                 !
 ! D99   D(20,28,32,38)        179.7505         -DE/DX =    0.0                 !
 ! D100  D(25,28,32,27)        -60.5            -DE/DX =    0.0                 !
 ! D101  D(25,28,32,35)        178.3966         -DE/DX =    0.0                 !
 ! D102  D(25,28,32,38)         56.123          -DE/DX =    0.0                 !
 ! D103  D(34,28,32,27)        178.0185         -DE/DX =    0.0                 !
 ! D104  D(34,28,32,35)         56.9151         -DE/DX =    0.0                 !
 ! D105  D(34,28,32,38)        -65.3585         -DE/DX =    0.0                 !
 ! D106  D(27,32,35,31)        -61.7073         -DE/DX =    0.0                 !
 ! D107  D(27,32,35,36)         51.7763         -DE/DX =    0.0                 !
 ! D108  D(27,32,35,39)        174.1692         -DE/DX =    0.0                 !
 ! D109  D(28,32,35,31)         61.008          -DE/DX =    0.0                 !
 ! D110  D(28,32,35,36)        174.4916         -DE/DX =    0.0                 !
 ! D111  D(28,32,35,39)        -63.1154         -DE/DX =    0.0                 !
 ! D112  D(38,32,35,31)       -175.4955         -DE/DX =    0.0                 !
 ! D113  D(38,32,35,36)        -62.0119         -DE/DX =    0.0                 !
 ! D114  D(38,32,35,39)         60.381          -DE/DX =    0.0                 !
 ! D115  D(31,35,36,37)       -172.3833         -DE/DX =    0.0                 !
 ! D116  D(31,35,36,55)        -61.3842         -DE/DX =    0.0                 !
 ! D117  D(32,35,36,37)         70.8111         -DE/DX =    0.0                 !
 ! D118  D(32,35,36,55)       -178.1898         -DE/DX =    0.0                 !
 ! D119  D(39,35,36,37)        -48.9424         -DE/DX =    0.0                 !
 ! D120  D(39,35,36,55)         62.0567         -DE/DX =    0.0                 !
 ! D121  D(31,35,39,40)         26.796          -DE/DX =    0.0                 !
 ! D122  D(32,35,39,40)        148.5585         -DE/DX =    0.0                 !
 ! D123  D(36,35,39,40)        -91.478          -DE/DX =    0.0                 !
 ! D124  D(35,36,55,43)        -54.4732         -DE/DX =    0.0                 !
 ! D125  D(37,36,55,43)         61.9575         -DE/DX =    0.0                 !
 ! D126  D(35,39,40,41)        -62.4845         -DE/DX =    0.0                 !
 ! D127  D(35,39,40,42)       -166.8144         -DE/DX =    0.0                 !
 ! D128  D(35,39,40,49)        108.893          -DE/DX =    0.0                 !
 ! D129  D(35,39,47,45)         99.51           -DE/DX =    0.0                 !
 ! D130  D(39,40,42,53)        143.8878         -DE/DX =    0.0                 !
 ! D131  D(39,40,42,56)         22.0644         -DE/DX =    0.0                 !
 ! D132  D(41,40,42,53)         52.4209         -DE/DX =    0.0                 !
 ! D133  D(41,40,42,56)        -69.4025         -DE/DX =    0.0                 !
 ! D134  D(47,40,42,53)        -39.8623         -DE/DX =    0.0                 !
 ! D135  D(47,40,42,56)       -161.6857         -DE/DX =    0.0                 !
 ! D136  D(49,40,42,53)       -125.7654         -DE/DX =    0.0                 !
 ! D137  D(49,40,42,56)        112.4112         -DE/DX =    0.0                 !
 ! D138  D(41,40,47,45)        162.0454         -DE/DX =    0.0                 !
 ! D139  D(42,40,47,45)        -93.1745         -DE/DX =    0.0                 !
 ! D140  D(49,40,47,45)         -9.1869         -DE/DX =    0.0                 !
 ! D141  D(39,40,49,8)         158.0277         -DE/DX =    0.0                 !
 ! D142  D(39,40,49,50)         36.0759         -DE/DX =    0.0                 !
 ! D143  D(39,40,49,57)        -80.0377         -DE/DX =    0.0                 !
 ! D144  D(42,40,49,8)          75.9573         -DE/DX =    0.0                 !
 ! D145  D(42,40,49,50)        -45.9944         -DE/DX =    0.0                 !
 ! D146  D(42,40,49,57)       -162.1081         -DE/DX =    0.0                 !
 ! D147  D(47,40,49,8)         -18.6617         -DE/DX =    0.0                 !
 ! D148  D(47,40,49,50)       -140.6135         -DE/DX =    0.0                 !
 ! D149  D(47,40,49,57)        103.2728         -DE/DX =    0.0                 !
 ! D150  D(54,43,55,36)       -132.5787         -DE/DX =    0.0                 !
 ! D151  D(57,43,55,36)          1.9886         -DE/DX =    0.0                 !
 ! D152  D(54,43,57,49)        165.2542         -DE/DX =    0.0                 !
 ! D153  D(55,43,57,49)         44.2155         -DE/DX =    0.0                 !
 ! D154  D(8,45,46,48)        -163.0063         -DE/DX =    0.0                 !
 ! D155  D(47,45,46,48)         79.6321         -DE/DX =    0.0                 !
 ! D156  D(52,45,46,48)        -42.4276         -DE/DX =    0.0                 !
 ! D157  D(8,45,47,40)          33.9139         -DE/DX =    0.0                 !
 ! D158  D(46,45,47,40)        150.9994         -DE/DX =    0.0                 !
 ! D159  D(52,45,47,40)        -87.321          -DE/DX =    0.0                 !
 ! D160  D(8,49,57,43)         132.4964         -DE/DX =    0.0                 !
 ! D161  D(40,49,57,43)         13.9633         -DE/DX =    0.0                 !
 ! D162  D(50,49,57,43)       -100.8971         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom   33       0.002 Angstoms.
 Leave Link  103 at Tue May 18 11:17:32 2021, MaxMem=  4294967296 cpu:         3.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
 Stoichiometry    C18H29ClCuN2O6(2+,2)
 Framework group  C1[X(C18H29ClCuN2O6)]
 Deg. of freedom   165
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 5.85D-16
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -7.519386    0.055053   -0.376421
      2          6           0       -6.308872    0.627309   -0.590868
      3          6           0       -5.206929   -0.169216   -1.010569
      4          6           0       -5.391086   -1.573403   -1.215044
      5          6           0       -6.602492   -2.142237   -1.001230
      6          6           0       -7.680400   -1.337108   -0.575701
      7          6           0       -3.884362    0.450165   -1.276696
      8          6           0       -2.785694   -0.079845   -0.346067
      9          1           0       -3.950233    1.528973   -1.201456
     10          1           0       -3.607761    0.200755   -2.301295
     11          1           0       -6.161654    1.681899   -0.445604
     12          1           0       -8.642292   -1.786858   -0.404033
     13          1           0       -8.359915    0.642623   -0.056104
     14          1           0       -4.559030   -2.165680   -1.550545
     15          1           0       -6.754351   -3.194472   -1.154711
     16          1           0        8.590741   -0.476106    0.760714
     17          6           0        7.713653   -0.780341    0.215957
     18          6           0        6.466501   -0.313306    0.604351
     19          6           0        7.828231   -1.636952   -0.864336
     20          1           0        4.011643    0.258272    1.321954
     21          1           0        6.386809    0.344836    1.453851
     22          1           0        8.794689   -2.002212   -1.165938
     23          1           0        4.442537    2.466108    0.147872
     24          1           0        5.185447    1.780934   -1.138989
     25          6           0        5.320362   -0.694547   -0.081210
     26          6           0        6.689682   -2.027533   -1.553446
     27          7           0        4.280512    2.029798   -0.754254
     28          6           0        3.963961   -0.179740    0.329155
     29          6           0        5.447347   -1.559907   -1.164153
     30          1           0        6.769623   -2.699817   -2.390319
     31          1           0        2.033836    1.830255    0.708098
     32          6           0        3.383988    0.833245   -0.646091
     33          1           0        4.568343   -1.877931   -1.700604
     34          1           0        3.250925   -0.993139    0.382236
     35          6           0        1.987428    1.334827   -0.259149
     36          8           0        1.607688    2.362089   -1.165833
     37          1           0        1.433682    1.961653   -2.017675
     38          1           0        3.332448    0.415103   -1.645149
     39          8           0        1.137768    0.281857   -0.284110
     40         29           0       -0.304818    0.147057    0.818796
     41         17           0        0.913922    0.113223    2.622404
     42          8           0       -0.279665   -2.173205    0.007917
     43          8           0       -1.059807    3.291467   -0.830959
     44          1           0        3.854790    2.729348   -1.354581
     45          6           0       -2.972969    0.273287    1.115891
     46          8           0       -4.046360   -0.473623    1.588443
     47          8           0       -1.807206   -0.067142    1.786922
     48          1           0       -4.365630   -0.102622    2.406400
     49          7           0       -1.461693    0.456289   -0.681237
     50          1           0       -1.037483    0.000040   -1.475182
     51          1           0       -2.714927   -1.158852   -0.406324
     52          1           0       -3.183437    1.337644    1.235064
     53          1           0       -0.511769   -2.897649    0.582806
     54          1           0       -1.380247    3.959331   -1.429663
     55          1           0       -0.104178    3.265451   -0.930194
     56          1           0        0.602601   -2.356782   -0.304920
     57          1           0       -1.467010    1.466820   -0.848499
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.3580799      0.0559627      0.0549887
 Leave Link  202 at Tue May 18 11:17:32 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.41557-102.77715 -39.78399 -34.86254 -34.85702
 Alpha  occ. eigenvalues --  -34.83383 -19.71561 -19.71057 -19.70484 -19.69406
 Alpha  occ. eigenvalues --  -19.68538 -19.68162 -14.93562 -14.87922 -10.71155
 Alpha  occ. eigenvalues --  -10.70490 -10.70141 -10.68360 -10.66983 -10.66258
 Alpha  occ. eigenvalues --  -10.65622 -10.65192 -10.65046 -10.64657 -10.63290
 Alpha  occ. eigenvalues --  -10.60899 -10.60744 -10.59595 -10.59578 -10.59493
 Alpha  occ. eigenvalues --  -10.59471 -10.59318  -9.85349  -7.50493  -7.50026
 Alpha  occ. eigenvalues --   -7.49984  -4.78127  -3.21580  -3.20964  -3.17733
 Alpha  occ. eigenvalues --   -1.23090  -1.22517  -1.17827  -1.16793  -1.15211
 Alpha  occ. eigenvalues --   -1.13940  -1.13096  -1.08823  -1.05935  -0.99991
 Alpha  occ. eigenvalues --   -0.96963  -0.93266  -0.93118  -0.89383  -0.88843
 Alpha  occ. eigenvalues --   -0.87309  -0.87073  -0.82139  -0.79926  -0.76588
 Alpha  occ. eigenvalues --   -0.74971  -0.74657  -0.72185  -0.71362  -0.69648
 Alpha  occ. eigenvalues --   -0.68277  -0.67544  -0.67301  -0.65474  -0.65017
 Alpha  occ. eigenvalues --   -0.64324  -0.63585  -0.63101  -0.61921  -0.61064
 Alpha  occ. eigenvalues --   -0.60936  -0.59786  -0.58956  -0.58533  -0.57648
 Alpha  occ. eigenvalues --   -0.57387  -0.56775  -0.56369  -0.55916  -0.55337
 Alpha  occ. eigenvalues --   -0.54784  -0.53940  -0.53763  -0.53485  -0.53345
 Alpha  occ. eigenvalues --   -0.52590  -0.51663  -0.50513  -0.50322  -0.49829
 Alpha  occ. eigenvalues --   -0.49540  -0.49030  -0.48871  -0.48109  -0.47592
 Alpha  occ. eigenvalues --   -0.46938  -0.46559  -0.45841  -0.44934  -0.43883
 Alpha  occ. eigenvalues --   -0.42859  -0.42740  -0.42055  -0.41669  -0.41578
 Alpha  occ. eigenvalues --   -0.40940  -0.40912  -0.39408  -0.37545  -0.36710
 Alpha  occ. eigenvalues --   -0.36558  -0.36217  -0.36067  -0.35509  -0.34513
 Alpha  occ. eigenvalues --   -0.30924  -0.30392
 Alpha virt. eigenvalues --   -0.12678  -0.05679  -0.01982  -0.00349   0.00641
 Alpha virt. eigenvalues --    0.00905   0.01285   0.01312   0.01505   0.01773
 Alpha virt. eigenvalues --    0.02097   0.02574   0.03061   0.03271   0.03645
 Alpha virt. eigenvalues --    0.03790   0.04269   0.04505   0.04820   0.05096
 Alpha virt. eigenvalues --    0.05472   0.05732   0.05794   0.06393   0.06641
 Alpha virt. eigenvalues --    0.07019   0.07296   0.07915   0.08215   0.08377
 Alpha virt. eigenvalues --    0.08753   0.08994   0.09320   0.09520   0.09585
 Alpha virt. eigenvalues --    0.09809   0.10031   0.10629   0.10810   0.11193
 Alpha virt. eigenvalues --    0.11467   0.11692   0.11797   0.11997   0.12280
 Alpha virt. eigenvalues --    0.12458   0.12619   0.12687   0.12735   0.13037
 Alpha virt. eigenvalues --    0.13336   0.13465   0.13619   0.13723   0.13972
 Alpha virt. eigenvalues --    0.14092   0.14220   0.14475   0.14645   0.14698
 Alpha virt. eigenvalues --    0.14912   0.15141   0.15304   0.15513   0.15696
 Alpha virt. eigenvalues --    0.15811   0.16084   0.16230   0.16657   0.16735
 Alpha virt. eigenvalues --    0.16945   0.17194   0.17340   0.17606   0.17828
 Alpha virt. eigenvalues --    0.17851   0.18219   0.18364   0.18788   0.18885
 Alpha virt. eigenvalues --    0.19314   0.19505   0.19702   0.19804   0.19984
 Alpha virt. eigenvalues --    0.20107   0.20128   0.20433   0.20522   0.20674
 Alpha virt. eigenvalues --    0.21144   0.21178   0.21358   0.21645   0.21698
 Alpha virt. eigenvalues --    0.22172   0.22435   0.22621   0.22884   0.23028
 Alpha virt. eigenvalues --    0.23148   0.23239   0.23612   0.23776   0.24074
 Alpha virt. eigenvalues --    0.24143   0.24480   0.24572   0.24955   0.25108
 Alpha virt. eigenvalues --    0.25406   0.25781   0.26100   0.26188   0.26593
 Alpha virt. eigenvalues --    0.26880   0.27043   0.27327   0.27623   0.27755
 Alpha virt. eigenvalues --    0.27894   0.28021   0.28457   0.28623   0.28755
 Alpha virt. eigenvalues --    0.29183   0.29430   0.29676   0.30008   0.30286
 Alpha virt. eigenvalues --    0.30514   0.30697   0.30932   0.31070   0.31308
 Alpha virt. eigenvalues --    0.31434   0.31830   0.31980   0.32270   0.32301
 Alpha virt. eigenvalues --    0.32401   0.32758   0.33100   0.33389   0.33498
 Alpha virt. eigenvalues --    0.33579   0.33965   0.34441   0.34502   0.34668
 Alpha virt. eigenvalues --    0.35034   0.35123   0.35248   0.35519   0.35988
 Alpha virt. eigenvalues --    0.36167   0.36306   0.36642   0.36981   0.37248
 Alpha virt. eigenvalues --    0.37562   0.37702   0.37847   0.38182   0.38557
 Alpha virt. eigenvalues --    0.39103   0.39501   0.39674   0.39986   0.40301
 Alpha virt. eigenvalues --    0.40450   0.40751   0.41065   0.41521   0.41693
 Alpha virt. eigenvalues --    0.41921   0.42311   0.42376   0.42726   0.43160
 Alpha virt. eigenvalues --    0.43253   0.43714   0.44317   0.44723   0.45252
 Alpha virt. eigenvalues --    0.45686   0.46258   0.46598   0.47251   0.47455
 Alpha virt. eigenvalues --    0.48222   0.48727   0.49950   0.50615   0.50806
 Alpha virt. eigenvalues --    0.51531   0.52226   0.53166   0.53404   0.54927
 Alpha virt. eigenvalues --    0.55084   0.55589   0.56009   0.56324   0.56781
 Alpha virt. eigenvalues --    0.57006   0.58031   0.58231   0.58281   0.58990
 Alpha virt. eigenvalues --    0.59373   0.59476   0.60100   0.60130   0.60495
 Alpha virt. eigenvalues --    0.60986   0.61520   0.61845   0.62350   0.62562
 Alpha virt. eigenvalues --    0.62773   0.63334   0.63545   0.63741   0.64000
 Alpha virt. eigenvalues --    0.64228   0.64413   0.65635   0.65863   0.66019
 Alpha virt. eigenvalues --    0.66404   0.66905   0.67096   0.67719   0.67820
 Alpha virt. eigenvalues --    0.68474   0.69337   0.69939   0.70245   0.70565
 Alpha virt. eigenvalues --    0.70975   0.71508   0.71758   0.72014   0.72694
 Alpha virt. eigenvalues --    0.73404   0.73858   0.74539   0.74772   0.75203
 Alpha virt. eigenvalues --    0.75303   0.75878   0.76462   0.76565   0.77024
 Alpha virt. eigenvalues --    0.77340   0.78363   0.78557   0.78821   0.79549
 Alpha virt. eigenvalues --    0.79673   0.80258   0.80471   0.80998   0.81615
 Alpha virt. eigenvalues --    0.81677   0.82123   0.82553   0.82914   0.83335
 Alpha virt. eigenvalues --    0.84050   0.84068   0.84541   0.85108   0.85982
 Alpha virt. eigenvalues --    0.86353   0.87373   0.87886   0.88184   0.88769
 Alpha virt. eigenvalues --    0.88863   0.89152   0.89542   0.90358   0.90563
 Alpha virt. eigenvalues --    0.91742   0.91951   0.92493   0.92636   0.93284
 Alpha virt. eigenvalues --    0.93525   0.94180   0.94298   0.94758   0.95687
 Alpha virt. eigenvalues --    0.96051   0.97241   0.98540   0.98848   0.99864
 Alpha virt. eigenvalues --    1.00647   1.00804   1.01119   1.02377   1.03620
 Alpha virt. eigenvalues --    1.04137   1.04363   1.04954   1.05279   1.05927
 Alpha virt. eigenvalues --    1.06426   1.07212   1.07801   1.08271   1.09627
 Alpha virt. eigenvalues --    1.10434   1.10675   1.11336   1.11705   1.11937
 Alpha virt. eigenvalues --    1.12450   1.13224   1.13785   1.14546   1.15870
 Alpha virt. eigenvalues --    1.15895   1.16821   1.17150   1.17990   1.18632
 Alpha virt. eigenvalues --    1.19313   1.19909   1.20643   1.21243   1.21807
 Alpha virt. eigenvalues --    1.22532   1.23033   1.23489   1.24374   1.24575
 Alpha virt. eigenvalues --    1.25694   1.26116   1.27461   1.28761   1.29145
 Alpha virt. eigenvalues --    1.30303   1.31386   1.32455   1.33390   1.34202
 Alpha virt. eigenvalues --    1.34952   1.37018   1.37594   1.38342   1.38915
 Alpha virt. eigenvalues --    1.39600   1.40970   1.41876   1.42630   1.43599
 Alpha virt. eigenvalues --    1.45048   1.45829   1.46385   1.47311   1.48793
 Alpha virt. eigenvalues --    1.49632   1.50043   1.52088   1.52539   1.53718
 Alpha virt. eigenvalues --    1.54006   1.54733   1.55960   1.56710   1.56994
 Alpha virt. eigenvalues --    1.57753   1.59544   1.59935   1.60392   1.60647
 Alpha virt. eigenvalues --    1.61108   1.61534   1.62232   1.62729   1.63165
 Alpha virt. eigenvalues --    1.63625   1.64601   1.65393   1.66173   1.66324
 Alpha virt. eigenvalues --    1.66823   1.67034   1.67850   1.68278   1.69497
 Alpha virt. eigenvalues --    1.69703   1.70268   1.70800   1.71508   1.71607
 Alpha virt. eigenvalues --    1.72393   1.73056   1.73566   1.74080   1.74321
 Alpha virt. eigenvalues --    1.74675   1.74793   1.75328   1.76065   1.76828
 Alpha virt. eigenvalues --    1.77985   1.78150   1.79001   1.79793   1.80218
 Alpha virt. eigenvalues --    1.80582   1.80818   1.81718   1.82425   1.82957
 Alpha virt. eigenvalues --    1.83137   1.83911   1.84228   1.84750   1.85801
 Alpha virt. eigenvalues --    1.86466   1.87095   1.87557   1.88545   1.88637
 Alpha virt. eigenvalues --    1.89266   1.90005   1.90876   1.91033   1.91467
 Alpha virt. eigenvalues --    1.92240   1.93701   1.94539   1.94781   1.94981
 Alpha virt. eigenvalues --    1.95779   1.97139   1.97676   1.98239   1.98569
 Alpha virt. eigenvalues --    1.99791   2.00365   2.00871   2.01286   2.02315
 Alpha virt. eigenvalues --    2.02707   2.03084   2.03235   2.04110   2.04337
 Alpha virt. eigenvalues --    2.04990   2.05372   2.05643   2.06295   2.07004
 Alpha virt. eigenvalues --    2.07383   2.08200   2.08318   2.09118   2.10404
 Alpha virt. eigenvalues --    2.11684   2.12472   2.14605   2.15241   2.15999
 Alpha virt. eigenvalues --    2.16527   2.16832   2.17519   2.18804   2.19505
 Alpha virt. eigenvalues --    2.19544   2.20145   2.21526   2.22387   2.23153
 Alpha virt. eigenvalues --    2.24836   2.25912   2.27078   2.27787   2.29969
 Alpha virt. eigenvalues --    2.31039   2.32112   2.32436   2.33620   2.34603
 Alpha virt. eigenvalues --    2.35690   2.36234   2.37125   2.38011   2.38647
 Alpha virt. eigenvalues --    2.39469   2.40818   2.43135   2.43638   2.44354
 Alpha virt. eigenvalues --    2.46401   2.46684   2.47640   2.47832   2.49843
 Alpha virt. eigenvalues --    2.51195   2.51457   2.52564   2.54626   2.55524
 Alpha virt. eigenvalues --    2.55668   2.56799   2.57360   2.58174   2.59500
 Alpha virt. eigenvalues --    2.61428   2.62252   2.63026   2.63995   2.64886
 Alpha virt. eigenvalues --    2.67439   2.67891   2.68594   2.69741   2.70370
 Alpha virt. eigenvalues --    2.71055   2.71260   2.72279   2.73090   2.74763
 Alpha virt. eigenvalues --    2.75905   2.76239   2.76770   2.77308   2.77551
 Alpha virt. eigenvalues --    2.78066   2.78958   2.79366   2.79940   2.80299
 Alpha virt. eigenvalues --    2.80862   2.81641   2.81846   2.82499   2.82801
 Alpha virt. eigenvalues --    2.83675   2.84129   2.84351   2.84750   2.85964
 Alpha virt. eigenvalues --    2.86151   2.87244   2.87728   2.88067   2.89004
 Alpha virt. eigenvalues --    2.89933   2.90562   2.91126   2.92001   2.92619
 Alpha virt. eigenvalues --    2.93502   2.95644   2.95936   2.96179   2.96453
 Alpha virt. eigenvalues --    2.98114   2.99587   3.00032   3.01292   3.01865
 Alpha virt. eigenvalues --    3.02393   3.03021   3.04121   3.04193   3.04769
 Alpha virt. eigenvalues --    3.06505   3.06598   3.07734   3.07810   3.08665
 Alpha virt. eigenvalues --    3.09513   3.10949   3.11628   3.11783   3.13257
 Alpha virt. eigenvalues --    3.13842   3.15401   3.16497   3.17669   3.19020
 Alpha virt. eigenvalues --    3.20063   3.20217   3.21518   3.23879   3.24478
 Alpha virt. eigenvalues --    3.24841   3.25850   3.27014   3.27676   3.28648
 Alpha virt. eigenvalues --    3.30210   3.30278   3.31474   3.32891   3.33504
 Alpha virt. eigenvalues --    3.33751   3.36259   3.37900   3.38354   3.39957
 Alpha virt. eigenvalues --    3.41569   3.42602   3.44377   3.47104   3.47571
 Alpha virt. eigenvalues --    3.48319   3.48893   3.50785   3.52626   3.53315
 Alpha virt. eigenvalues --    3.55708   3.56672   3.62326   3.62894   3.64131
 Alpha virt. eigenvalues --    3.66401   3.68112   3.71454   3.71854   3.75715
 Alpha virt. eigenvalues --    3.77730   3.78950   3.80622   3.87903   3.89678
 Alpha virt. eigenvalues --    3.90143   3.97492   3.97918   4.00712   4.01181
 Alpha virt. eigenvalues --    4.02021   4.02996   4.04149   4.05827   4.08534
 Alpha virt. eigenvalues --    4.10018   4.11652   4.12010   4.12717   4.13189
 Alpha virt. eigenvalues --    4.15005   4.15894   4.16529   4.19894   4.23156
 Alpha virt. eigenvalues --    4.24332   4.25727   4.27275   4.31191   4.31651
 Alpha virt. eigenvalues --    4.33667   4.33742   4.37493   4.40113   4.43361
 Alpha virt. eigenvalues --    4.44880   4.51290   4.53097   4.57534   4.83183
 Alpha virt. eigenvalues --    4.86126   4.89681   4.91442   4.93218   5.00940
 Alpha virt. eigenvalues --    5.01039   5.23689   5.28753   5.33724   5.37204
 Alpha virt. eigenvalues --    5.42448   5.43382   5.44947   5.52067   5.59239
 Alpha virt. eigenvalues --    5.63440   5.68847   5.69417   5.77980   5.79271
 Alpha virt. eigenvalues --    5.88474   5.91753   6.01930   6.02333   7.64304
 Alpha virt. eigenvalues --    7.67259   7.69745   7.79715   8.02091  10.13537
 Alpha virt. eigenvalues --   10.18463  10.23632  10.32950  24.01034  24.04409
 Alpha virt. eigenvalues --   24.19402  24.20831  24.21488  24.23036  24.26967
 Alpha virt. eigenvalues --   24.29737  24.34976  24.35483  24.37968  24.40530
 Alpha virt. eigenvalues --   24.41886  24.53116  24.54230  24.54428  24.60090
 Alpha virt. eigenvalues --   24.64103  26.32709  26.61919  27.07751  33.09569
 Alpha virt. eigenvalues --   36.06115  36.11925  43.74189  43.77276  43.84239
 Alpha virt. eigenvalues --   50.53365  50.55450  50.55905  50.56296  50.60232
 Alpha virt. eigenvalues --   50.64657 185.59000 217.21030 982.38524
  Beta  occ. eigenvalues -- -325.41557-102.77711 -39.78449 -34.86309 -34.85769
  Beta  occ. eigenvalues --  -34.83394 -19.71561 -19.70986 -19.70484 -19.69405
  Beta  occ. eigenvalues --  -19.68524 -19.68120 -14.93562 -14.87920 -10.71156
  Beta  occ. eigenvalues --  -10.70144 -10.69807 -10.67624 -10.66983 -10.66176
  Beta  occ. eigenvalues --  -10.65463 -10.65155 -10.65048 -10.64768 -10.63322
  Beta  occ. eigenvalues --  -10.60899 -10.60744 -10.59595 -10.59578 -10.59493
  Beta  occ. eigenvalues --  -10.59471 -10.59318  -9.85345  -7.50477  -7.50023
  Beta  occ. eigenvalues --   -7.49982  -4.78239  -3.21732  -3.21163  -3.17763
  Beta  occ. eigenvalues --   -1.23080  -1.22398  -1.17827  -1.16792  -1.15210
  Beta  occ. eigenvalues --   -1.13891  -1.12994  -1.08714  -1.04583  -0.99991
  Beta  occ. eigenvalues --   -0.95591  -0.93263  -0.92980  -0.89110  -0.87901
  Beta  occ. eigenvalues --   -0.87291  -0.87067  -0.81659  -0.79922  -0.75980
  Beta  occ. eigenvalues --   -0.74656  -0.74248  -0.71969  -0.71362  -0.69648
  Beta  occ. eigenvalues --   -0.68276  -0.67511  -0.67283  -0.65190  -0.65000
  Beta  occ. eigenvalues --   -0.64302  -0.63581  -0.63044  -0.61780  -0.60969
  Beta  occ. eigenvalues --   -0.60712  -0.59547  -0.58826  -0.58472  -0.57495
  Beta  occ. eigenvalues --   -0.57101  -0.56597  -0.56247  -0.55844  -0.55293
  Beta  occ. eigenvalues --   -0.54777  -0.53910  -0.53738  -0.53428  -0.52985
  Beta  occ. eigenvalues --   -0.52114  -0.51422  -0.50486  -0.50177  -0.49554
  Beta  occ. eigenvalues --   -0.49019  -0.48883  -0.48056  -0.47905  -0.46912
  Beta  occ. eigenvalues --   -0.46557  -0.45840  -0.45350  -0.44560  -0.43869
  Beta  occ. eigenvalues --   -0.42852  -0.42694  -0.41986  -0.41668  -0.41254
  Beta  occ. eigenvalues --   -0.40848  -0.40450  -0.39292  -0.37283  -0.36492
  Beta  occ. eigenvalues --   -0.36156  -0.36024  -0.35443  -0.34702  -0.30923
  Beta  occ. eigenvalues --   -0.30391
  Beta virt. eigenvalues --   -0.18964  -0.12935  -0.00777  -0.00282  -0.00092
  Beta virt. eigenvalues --    0.00649   0.00918   0.01292   0.01325   0.01509
  Beta virt. eigenvalues --    0.01775   0.02098   0.02587   0.03059   0.03295
  Beta virt. eigenvalues --    0.03651   0.03808   0.04268   0.04515   0.04840
  Beta virt. eigenvalues --    0.05112   0.05475   0.05741   0.05813   0.06413
  Beta virt. eigenvalues --    0.06659   0.07032   0.07336   0.07918   0.08257
  Beta virt. eigenvalues --    0.08397   0.08816   0.09019   0.09328   0.09536
  Beta virt. eigenvalues --    0.09635   0.09834   0.10050   0.10646   0.10826
  Beta virt. eigenvalues --    0.11260   0.11495   0.11713   0.11883   0.12044
  Beta virt. eigenvalues --    0.12420   0.12523   0.12648   0.12749   0.12907
  Beta virt. eigenvalues --    0.13332   0.13419   0.13581   0.13713   0.13852
  Beta virt. eigenvalues --    0.14063   0.14183   0.14256   0.14490   0.14664
  Beta virt. eigenvalues --    0.14744   0.14950   0.15224   0.15417   0.15621
  Beta virt. eigenvalues --    0.15749   0.15890   0.16089   0.16264   0.16690
  Beta virt. eigenvalues --    0.16780   0.16974   0.17227   0.17374   0.17669
  Beta virt. eigenvalues --    0.17874   0.17883   0.18292   0.18402   0.18833
  Beta virt. eigenvalues --    0.18973   0.19398   0.19532   0.19760   0.19847
  Beta virt. eigenvalues --    0.20059   0.20146   0.20210   0.20489   0.20577
  Beta virt. eigenvalues --    0.20792   0.21212   0.21224   0.21481   0.21675
  Beta virt. eigenvalues --    0.21744   0.22410   0.22480   0.22714   0.22917
  Beta virt. eigenvalues --    0.23085   0.23187   0.23317   0.23673   0.23786
  Beta virt. eigenvalues --    0.24150   0.24213   0.24523   0.24621   0.24981
  Beta virt. eigenvalues --    0.25155   0.25421   0.25870   0.26130   0.26243
  Beta virt. eigenvalues --    0.26628   0.26894   0.27123   0.27353   0.27638
  Beta virt. eigenvalues --    0.27811   0.27925   0.28087   0.28509   0.28678
  Beta virt. eigenvalues --    0.28847   0.29322   0.29554   0.29725   0.30116
  Beta virt. eigenvalues --    0.30317   0.30580   0.30793   0.30963   0.31126
  Beta virt. eigenvalues --    0.31394   0.31493   0.31991   0.32068   0.32344
  Beta virt. eigenvalues --    0.32394   0.32490   0.32824   0.33171   0.33436
  Beta virt. eigenvalues --    0.33542   0.33678   0.33994   0.34467   0.34523
  Beta virt. eigenvalues --    0.34707   0.35113   0.35218   0.35376   0.35560
  Beta virt. eigenvalues --    0.36063   0.36214   0.36386   0.36677   0.36999
  Beta virt. eigenvalues --    0.37310   0.37611   0.37721   0.37892   0.38349
  Beta virt. eigenvalues --    0.38591   0.39120   0.39553   0.39735   0.40049
  Beta virt. eigenvalues --    0.40351   0.40465   0.40769   0.41084   0.41559
  Beta virt. eigenvalues --    0.41721   0.42028   0.42331   0.42445   0.42774
  Beta virt. eigenvalues --    0.43205   0.43322   0.43758   0.44339   0.44735
  Beta virt. eigenvalues --    0.45271   0.45704   0.46314   0.46655   0.47287
  Beta virt. eigenvalues --    0.47470   0.48277   0.48801   0.50011   0.50671
  Beta virt. eigenvalues --    0.50851   0.51551   0.52316   0.53306   0.53527
  Beta virt. eigenvalues --    0.54961   0.55159   0.55887   0.56150   0.56423
  Beta virt. eigenvalues --    0.56989   0.57105   0.58326   0.58441   0.59060
  Beta virt. eigenvalues --    0.59121   0.59569   0.59674   0.60174   0.60260
  Beta virt. eigenvalues --    0.60712   0.61005   0.61590   0.61870   0.62358
  Beta virt. eigenvalues --    0.62703   0.62789   0.63431   0.63707   0.63804
  Beta virt. eigenvalues --    0.64061   0.64397   0.64617   0.65666   0.65890
  Beta virt. eigenvalues --    0.66389   0.66643   0.66994   0.67144   0.67758
  Beta virt. eigenvalues --    0.67860   0.68527   0.69443   0.70118   0.70559
  Beta virt. eigenvalues --    0.70782   0.71062   0.71576   0.71828   0.72552
  Beta virt. eigenvalues --    0.72803   0.73504   0.74460   0.74654   0.74809
  Beta virt. eigenvalues --    0.75295   0.75366   0.75910   0.76513   0.76634
  Beta virt. eigenvalues --    0.77121   0.77369   0.78398   0.78610   0.78907
  Beta virt. eigenvalues --    0.79616   0.79716   0.80368   0.80489   0.81039
  Beta virt. eigenvalues --    0.81690   0.81711   0.82187   0.82634   0.82972
  Beta virt. eigenvalues --    0.83403   0.84071   0.84103   0.84625   0.85148
  Beta virt. eigenvalues --    0.86037   0.86368   0.87421   0.88018   0.88362
  Beta virt. eigenvalues --    0.88809   0.88879   0.89309   0.89804   0.90394
  Beta virt. eigenvalues --    0.90641   0.91754   0.91988   0.92534   0.92663
  Beta virt. eigenvalues --    0.93365   0.93539   0.94216   0.94314   0.94785
  Beta virt. eigenvalues --    0.95781   0.96167   0.97272   0.98596   0.99304
  Beta virt. eigenvalues --    0.99995   1.00752   1.00959   1.01290   1.02712
  Beta virt. eigenvalues --    1.03995   1.04369   1.04493   1.05250   1.05745
  Beta virt. eigenvalues --    1.05992   1.06818   1.07568   1.07948   1.08339
  Beta virt. eigenvalues --    1.09638   1.10485   1.10718   1.11541   1.11835
  Beta virt. eigenvalues --    1.12084   1.12753   1.13418   1.13982   1.14946
  Beta virt. eigenvalues --    1.15987   1.16169   1.16828   1.17465   1.18245
  Beta virt. eigenvalues --    1.18800   1.19526   1.19969   1.20671   1.21386
  Beta virt. eigenvalues --    1.21834   1.22648   1.23053   1.23666   1.24471
  Beta virt. eigenvalues --    1.24712   1.25785   1.26280   1.27510   1.28810
  Beta virt. eigenvalues --    1.29196   1.30345   1.31433   1.32528   1.33454
  Beta virt. eigenvalues --    1.34220   1.35195   1.37062   1.37677   1.38359
  Beta virt. eigenvalues --    1.38933   1.39689   1.41052   1.41988   1.42730
  Beta virt. eigenvalues --    1.43617   1.45212   1.45853   1.46486   1.47529
  Beta virt. eigenvalues --    1.48920   1.49704   1.50111   1.52204   1.52575
  Beta virt. eigenvalues --    1.53846   1.54107   1.54872   1.56087   1.56855
  Beta virt. eigenvalues --    1.57317   1.57872   1.59572   1.60286   1.60484
  Beta virt. eigenvalues --    1.60842   1.61126   1.61794   1.62430   1.62917
  Beta virt. eigenvalues --    1.63437   1.63819   1.64655   1.65600   1.66197
  Beta virt. eigenvalues --    1.66541   1.66859   1.67098   1.67914   1.68349
  Beta virt. eigenvalues --    1.69683   1.69797   1.70355   1.71097   1.71611
  Beta virt. eigenvalues --    1.71725   1.72433   1.73168   1.73610   1.74187
  Beta virt. eigenvalues --    1.74363   1.74789   1.74891   1.75436   1.76097
  Beta virt. eigenvalues --    1.76935   1.78034   1.78224   1.79120   1.79969
  Beta virt. eigenvalues --    1.80302   1.80717   1.81024   1.81939   1.82525
  Beta virt. eigenvalues --    1.82999   1.83214   1.84032   1.84246   1.84771
  Beta virt. eigenvalues --    1.85880   1.86494   1.87131   1.87587   1.88566
  Beta virt. eigenvalues --    1.88731   1.89284   1.90043   1.90925   1.91201
  Beta virt. eigenvalues --    1.91495   1.92405   1.93744   1.94719   1.95016
  Beta virt. eigenvalues --    1.95578   1.95799   1.97283   1.97910   1.98574
  Beta virt. eigenvalues --    1.98672   1.99946   2.00410   2.01031   2.01380
  Beta virt. eigenvalues --    2.02370   2.02787   2.03124   2.03521   2.04145
  Beta virt. eigenvalues --    2.04400   2.05222   2.05667   2.05871   2.06301
  Beta virt. eigenvalues --    2.07268   2.07425   2.08328   2.08394   2.09129
  Beta virt. eigenvalues --    2.10530   2.11796   2.12494   2.14618   2.15340
  Beta virt. eigenvalues --    2.16110   2.16712   2.16960   2.17550   2.18890
  Beta virt. eigenvalues --    2.19549   2.19611   2.20187   2.21834   2.22559
  Beta virt. eigenvalues --    2.23370   2.24905   2.25928   2.27099   2.27940
  Beta virt. eigenvalues --    2.30096   2.31186   2.32257   2.32518   2.33696
  Beta virt. eigenvalues --    2.34841   2.35867   2.36324   2.37175   2.38041
  Beta virt. eigenvalues --    2.39132   2.39750   2.40854   2.43151   2.43673
  Beta virt. eigenvalues --    2.44636   2.46424   2.46692   2.47655   2.48124
  Beta virt. eigenvalues --    2.50052   2.51265   2.51740   2.52602   2.54629
  Beta virt. eigenvalues --    2.55515   2.55663   2.56801   2.57368   2.58194
  Beta virt. eigenvalues --    2.59501   2.61451   2.62281   2.63053   2.64117
  Beta virt. eigenvalues --    2.64900   2.67487   2.67925   2.68680   2.69766
  Beta virt. eigenvalues --    2.70433   2.71132   2.71279   2.72463   2.73304
  Beta virt. eigenvalues --    2.74891   2.75940   2.76371   2.77026   2.77347
  Beta virt. eigenvalues --    2.77919   2.78186   2.79115   2.79506   2.79991
  Beta virt. eigenvalues --    2.80332   2.80940   2.81651   2.81920   2.82574
  Beta virt. eigenvalues --    2.82839   2.83679   2.84158   2.84375   2.84773
  Beta virt. eigenvalues --    2.85967   2.86247   2.87255   2.87730   2.88084
  Beta virt. eigenvalues --    2.89152   2.90110   2.90632   2.91319   2.92173
  Beta virt. eigenvalues --    2.93482   2.94083   2.95664   2.96001   2.96445
  Beta virt. eigenvalues --    2.96770   2.98120   2.99702   3.00322   3.01313
  Beta virt. eigenvalues --    3.02034   3.02518   3.03354   3.04159   3.04333
  Beta virt. eigenvalues --    3.04851   3.06590   3.06698   3.07813   3.08148
  Beta virt. eigenvalues --    3.08679   3.09642   3.10993   3.11642   3.11842
  Beta virt. eigenvalues --    3.13288   3.13880   3.15519   3.16653   3.18425
  Beta virt. eigenvalues --    3.19087   3.20096   3.20256   3.21561   3.23923
  Beta virt. eigenvalues --    3.24556   3.24870   3.25877   3.27105   3.27748
  Beta virt. eigenvalues --    3.28816   3.30261   3.30412   3.31513   3.32996
  Beta virt. eigenvalues --    3.33528   3.33782   3.36320   3.37917   3.38399
  Beta virt. eigenvalues --    3.40113   3.41908   3.42657   3.44394   3.47135
  Beta virt. eigenvalues --    3.47594   3.48340   3.49031   3.50854   3.52674
  Beta virt. eigenvalues --    3.53315   3.55715   3.56723   3.62383   3.62897
  Beta virt. eigenvalues --    3.64152   3.66401   3.68269   3.71683   3.71857
  Beta virt. eigenvalues --    3.75719   3.77821   3.79113   3.80623   3.87904
  Beta virt. eigenvalues --    3.89679   3.90144   3.97494   3.98058   4.00706
  Beta virt. eigenvalues --    4.01186   4.02028   4.03027   4.04109   4.05819
  Beta virt. eigenvalues --    4.08506   4.10011   4.11770   4.11978   4.12752
  Beta virt. eigenvalues --    4.13735   4.15007   4.15890   4.16529   4.19894
  Beta virt. eigenvalues --    4.23155   4.24568   4.25845   4.27742   4.31191
  Beta virt. eigenvalues --    4.31651   4.33678   4.33743   4.37473   4.40139
  Beta virt. eigenvalues --    4.43365   4.45311   4.51366   4.53115   4.57558
  Beta virt. eigenvalues --    4.83183   4.86126   4.89686   4.92146   4.93218
  Beta virt. eigenvalues --    5.00959   5.01058   5.23689   5.28755   5.33857
  Beta virt. eigenvalues --    5.37246   5.42449   5.43418   5.45045   5.52100
  Beta virt. eigenvalues --    5.59242   5.63519   5.68848   5.69418   5.77984
  Beta virt. eigenvalues --    5.79319   5.88474   5.91753   6.01946   6.02363
  Beta virt. eigenvalues --    7.64271   7.67228   7.69725   7.79656   8.01936
  Beta virt. eigenvalues --   10.13532  10.18426  10.23585  10.32892  24.01262
  Beta virt. eigenvalues --   24.04409  24.19406  24.20837  24.21492  24.23163
  Beta virt. eigenvalues --   24.27024  24.30096  24.34977  24.35891  24.38059
  Beta virt. eigenvalues --   24.40530  24.41886  24.53116  24.54230  24.54444
  Beta virt. eigenvalues --   24.60113  24.64103  26.32711  26.61921  27.07761
  Beta virt. eigenvalues --   33.09521  36.06115  36.11927  43.74154  43.77239
  Beta virt. eigenvalues --   43.84193  50.53368  50.55450  50.55909  50.56343
  Beta virt. eigenvalues --   50.60252  50.64681 185.58982 217.21032 982.38520
          Condensed to atoms (all electrons):
          Atomic-Atomic Spin Densities.
 Mulliken charges and spin densities:
               1          2
     1  C   -0.521482  -0.038717
     2  C   -0.200772   0.010268
     3  C    1.888122   0.475222
     4  C   -0.375819   0.054338
     5  C   -0.342287  -0.083383
     6  C   -0.164944   0.550944
     7  C   -1.402444   0.029781
     8  C   -1.330476   0.006544
     9  H    0.254046  -0.000950
    10  H    0.306788   0.031558
    11  H    0.257410  -0.005817
    12  H    0.282141  -0.026816
    13  H    0.282565  -0.001662
    14  H    0.243897  -0.009482
    15  H    0.280368   0.001460
    16  H    0.220248   0.000000
    17  C   -0.443378  -0.000001
    18  C   -0.321799   0.000033
    19  C   -0.356071   0.000008
    20  H    0.182379  -0.000044
    21  H    0.211416   0.000002
    22  H    0.206512  -0.000001
    23  H    0.370629   0.000002
    24  H    0.367572   0.000003
    25  C    1.053052   0.000051
    26  C   -0.423482  -0.000012
    27  N   -0.093642   0.000028
    28  C   -0.742599   0.000032
    29  C    0.031960  -0.000056
    30  H    0.219688   0.000000
    31  H    0.189800   0.000398
    32  C   -0.599634   0.000366
    33  H    0.212285   0.000005
    34  H    0.209051  -0.000010
    35  C   -0.488102  -0.000613
    36  O   -0.352821   0.000065
    37  H    0.343351  -0.000031
    38  H    0.292698   0.000007
    39  O   -0.019019   0.004388
    40  Cu  -0.147792  -0.014642
    41  Cl  -0.354222   0.004422
    42  O   -0.481274  -0.000058
    43  O   -0.628519  -0.000026
    44  H    0.373876  -0.000008
    45  C    0.343053   0.002128
    46  O   -0.258785   0.003593
    47  O   -0.062543   0.011787
    48  H    0.309233   0.001201
    49  N    0.456105   0.001217
    50  H    0.328957  -0.000007
    51  H    0.399770  -0.005799
    52  H    0.257101  -0.001189
    53  H    0.305706  -0.000013
    54  H    0.325533   0.000020
    55  H    0.370694  -0.000012
    56  H    0.320378   0.000001
    57  H    0.415524  -0.000523
 Sum of Mulliken charges =   2.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C   -0.238917  -0.040379
     2  C    0.056638   0.004451
     3  C    1.888122   0.475222
     4  C   -0.131922   0.044856
     5  C   -0.061920  -0.081922
     6  C    0.117197   0.524128
     7  C   -0.841611   0.060389
     8  C   -0.930705   0.000745
    17  C   -0.223131  -0.000001
    18  C   -0.110383   0.000034
    19  C   -0.149559   0.000007
    25  C    1.053052   0.000051
    26  C   -0.203794  -0.000011
    27  N    1.018435   0.000025
    28  C   -0.351169  -0.000022
    29  C    0.244246  -0.000051
    32  C   -0.306936   0.000373
    35  C   -0.298302  -0.000215
    36  O   -0.009471   0.000034
    39  O   -0.019019   0.004388
    40  Cu  -0.147792  -0.014642
    41  Cl  -0.354222   0.004422
    42  O    0.144810  -0.000070
    43  O    0.067708  -0.000018
    45  C    0.600154   0.000939
    46  O    0.050447   0.004793
    47  O   -0.062543   0.011787
    49  N    1.200586   0.000688
 APT charges:
               1
     1  C   -0.237955
     2  C   -0.170304
     3  C    0.844902
     4  C   -0.066400
     5  C   -0.319966
     6  C    0.520326
     7  C   -0.317814
     8  C    0.492550
     9  H    0.012171
    10  H    0.063593
    11  H    0.115844
    12  H    0.110451
    13  H    0.111508
    14  H    0.117992
    15  H    0.113330
    16  H    0.050260
    17  C   -0.034136
    18  C   -0.113023
    19  C   -0.066626
    20  H   -0.009018
    21  H    0.054805
    22  H    0.055483
    23  H    0.308328
    24  H    0.326858
    25  C    0.048751
    26  C   -0.033989
    27  N   -0.505181
    28  C    0.084013
    29  C   -0.105722
    30  H    0.050785
    31  H   -0.046224
    32  C    0.363434
    33  H    0.054540
    34  H    0.028702
    35  C    1.286199
    36  O   -1.063193
    37  H    0.372477
    38  H    0.007121
    39  O   -1.224548
    40  Cu   1.812145
    41  Cl  -0.707475
    42  O   -0.750488
    43  O   -0.849863
    44  H    0.353053
    45  C    1.324451
    46  O   -1.035846
    47  O   -1.193336
    48  H    0.365578
    49  N   -0.668221
    50  H    0.225886
    51  H    0.015645
    52  H   -0.118283
    53  H    0.357065
    54  H    0.354010
    55  H    0.479796
    56  H    0.367185
    57  H    0.388375
 Sum of APT charges =   2.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C   -0.126446
     2  C   -0.054461
     3  C    0.844902
     4  C    0.051592
     5  C   -0.206635
     6  C    0.630777
     7  C   -0.242050
     8  C    0.508194
    17  C    0.016124
    18  C   -0.058218
    19  C   -0.011143
    25  C    0.048751
    26  C    0.016795
    27  N    0.483058
    28  C    0.103698
    29  C   -0.051183
    32  C    0.370555
    35  C    1.239975
    36  O   -0.690716
    39  O   -1.224548
    40  Cu   1.812145
    41  Cl  -0.707475
    42  O   -0.026237
    43  O   -0.016057
    45  C    1.206168
    46  O   -0.670268
    47  O   -1.193336
    49  N   -0.053961
 Electronic spatial extent (au):  <R**2>=          19137.2779
 Charge=              2.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=            -12.7322    Y=              6.1184    Z=            -15.9650  Tot=             21.3173
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            117.6159   YY=           -127.3928   ZZ=           -170.8305
   XY=             44.2799   XZ=              4.9274   YZ=             -4.1069
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            177.8184   YY=            -67.1903   ZZ=           -110.6281
   XY=             44.2799   XZ=              4.9274   YZ=             -4.1069
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=           -972.8977  YYY=             59.7523  ZZZ=            -44.8877  XYY=            -31.9211
  XXY=              8.1933  XXZ=           -152.0797  XZZ=            -19.8109  YZZ=             33.3051
  YYZ=            -55.3314  XYZ=            -22.1359
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -7876.5881 YYYY=          -1600.5896 ZZZZ=          -1670.3646 XXXY=           1655.4572
 XXXZ=            257.4979 YYYX=            404.4754 YYYZ=           -153.7424 ZZZX=           -154.4724
 ZZZY=            -63.7840 XXYY=          -3008.7056 XXZZ=          -3645.2031 YYZZ=           -507.9840
 XXYZ=            288.2445 YYXZ=            -18.7916 ZZXY=             32.4186
 N-N= 3.585732655804D+03 E-N=-1.509165201965D+04  KE= 3.358211890434D+03
  Exact polarizability: 544.990  21.691 326.753   3.347  17.860 340.778
 Approx polarizability: 418.129  12.182 301.149  -2.665  18.975 315.827
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.01379     -15.49706      -5.52974      -5.16926
     2  C(13)             -0.00594      -6.67447      -2.38162      -2.22636
     3  C(13)              0.02650      29.79270      10.63077       9.93777
     4  C(13)             -0.00088      -0.98770      -0.35244      -0.32946
     5  C(13)             -0.01812     -20.36510      -7.26677      -6.79306
     6  C(13)              0.03284      36.91588      13.17250      12.31381
     7  C(13)             -0.01544     -17.36252      -6.19538      -5.79151
     8  C(13)              0.01739      19.54919       6.97564       6.52091
     9  H(1)               0.00011       0.47847       0.17073       0.15960
    10  H(1)               0.01556      69.53709      24.81256      23.19508
    11  H(1)              -0.00140      -6.24609      -2.22876      -2.08347
    12  H(1)              -0.00752     -33.59728     -11.98834     -11.20685
    13  H(1)              -0.00020      -0.88626      -0.31624      -0.29563
    14  H(1)              -0.00219      -9.77911      -3.48943      -3.26196
    15  H(1)               0.00052       2.30205       0.82143       0.76788
    16  H(1)               0.00000       0.00026       0.00009       0.00009
    17  C(13)              0.00000      -0.00057      -0.00020      -0.00019
    18  C(13)              0.00000       0.00008       0.00003       0.00003
    19  C(13)              0.00000       0.00083       0.00029       0.00028
    20  H(1)               0.00000       0.00649       0.00232       0.00216
    21  H(1)               0.00000      -0.00017      -0.00006      -0.00006
    22  H(1)               0.00000      -0.00059      -0.00021      -0.00020
    23  H(1)               0.00000      -0.00155      -0.00055      -0.00052
    24  H(1)               0.00000       0.01228       0.00438       0.00410
    25  C(13)              0.00000       0.00509       0.00182       0.00170
    26  C(13)              0.00000      -0.00077      -0.00028      -0.00026
    27  N(14)             -0.00002      -0.00493      -0.00176      -0.00165
    28  C(13)             -0.00001      -0.01665      -0.00594      -0.00555
    29  C(13)              0.00000       0.00027       0.00010       0.00009
    30  H(1)               0.00000       0.00052       0.00019       0.00017
    31  H(1)               0.00016       0.69790       0.24903       0.23279
    32  C(13)              0.00022       0.25084       0.08951       0.08367
    33  H(1)               0.00000      -0.00070      -0.00025      -0.00023
    34  H(1)               0.00000      -0.00059      -0.00021      -0.00020
    35  C(13)             -0.00030      -0.33865      -0.12084      -0.11296
    36  O(17)             -0.00003       0.01576       0.00562       0.00526
    37  H(1)               0.00000      -0.00846      -0.00302      -0.00282
    38  H(1)              -0.00001      -0.03706      -0.01322      -0.01236
    39  O(17)             -0.00138       0.83904       0.29939       0.27987
    40  Cu(63)             0.00011       0.13175       0.04701       0.04395
    41  Cl(35)            -0.00139      -0.60768      -0.21683      -0.20270
    42  O(17)             -0.00009       0.05415       0.01932       0.01806
    43  O(17)              0.00000      -0.00085      -0.00030      -0.00028
    44  H(1)               0.00000       0.00216       0.00077       0.00072
    45  C(13)             -0.00074      -0.83037      -0.29630      -0.27698
    46  O(17)              0.02385     -14.45926      -5.15942      -4.82309
    47  O(17)              0.00033      -0.19917      -0.07107      -0.06643
    48  H(1)               0.00023       1.04507       0.37291       0.34860
    49  N(14)             -0.00115      -0.37265      -0.13297      -0.12430
    50  H(1)              -0.00003      -0.11181      -0.03990      -0.03730
    51  H(1)              -0.00047      -2.12233      -0.75730      -0.70793
    52  H(1)               0.00000      -0.01715      -0.00612      -0.00572
    53  H(1)               0.00000       0.00135       0.00048       0.00045
    54  H(1)               0.00000      -0.00048      -0.00017      -0.00016
    55  H(1)               0.00000      -0.00002      -0.00001      -0.00001
    56  H(1)               0.00000      -0.01670      -0.00596      -0.00557
    57  H(1)               0.00000       0.01123       0.00401       0.00374
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom       -0.001387      0.004011     -0.002624
     2   Atom       -0.030608     -0.032698      0.063305
     3   Atom       -0.207243     -0.231567      0.438811
     4   Atom       -0.059984     -0.055255      0.115238
     5   Atom        0.022549      0.022531     -0.045081
     6   Atom       -0.211031     -0.244955      0.455986
     7   Atom       -0.005653     -0.014181      0.019833
     8   Atom        0.008357     -0.023937      0.015580
     9   Atom        0.000464      0.003947     -0.004411
    10   Atom        0.003341     -0.004543      0.001202
    11   Atom       -0.008466      0.013113     -0.004648
    12   Atom        0.026127     -0.020732     -0.005394
    13   Atom       -0.003576      0.007918     -0.004342
    14   Atom       -0.002625      0.006290     -0.003665
    15   Atom       -0.000814      0.005197     -0.004382
    16   Atom        0.000094     -0.000048     -0.000046
    17   Atom        0.000117     -0.000060     -0.000057
    18   Atom        0.000150     -0.000077     -0.000073
    19   Atom        0.000107     -0.000052     -0.000056
    20   Atom        0.000264     -0.000155     -0.000109
    21   Atom        0.000144     -0.000077     -0.000067
    22   Atom        0.000090     -0.000044     -0.000045
    23   Atom        0.000206     -0.000091     -0.000115
    24   Atom        0.000198     -0.000093     -0.000105
    25   Atom        0.000215     -0.000105     -0.000110
    26   Atom        0.000142     -0.000070     -0.000071
    27   Atom        0.000266     -0.000109     -0.000158
    28   Atom        0.000301     -0.000153     -0.000147
    29   Atom        0.000192     -0.000096     -0.000095
    30   Atom        0.000125     -0.000061     -0.000064
    31   Atom        0.000321     -0.000170     -0.000151
    32   Atom        0.000738     -0.000346     -0.000392
    33   Atom        0.000237     -0.000115     -0.000122
    34   Atom        0.000350     -0.000184     -0.000166
    35   Atom        0.000551     -0.000267     -0.000284
    36   Atom        0.000463     -0.000140     -0.000323
    37   Atom        0.000492     -0.000198     -0.000295
    38   Atom        0.000382     -0.000217     -0.000165
    39   Atom       -0.004390     -0.008367      0.012756
    40   Atom       -0.031180      0.074146     -0.042966
    41   Atom       -0.003373     -0.015185      0.018559
    42   Atom        0.001078     -0.000441     -0.000638
    43   Atom        0.000406      0.000208     -0.000614
    44   Atom        0.000226     -0.000087     -0.000139
    45   Atom        0.001129     -0.002645      0.001515
    46   Atom        0.010644     -0.036697      0.026053
    47   Atom       -0.005800     -0.028407      0.034207
    48   Atom       -0.001529     -0.003750      0.005280
    49   Atom        0.007952     -0.004443     -0.003510
    50   Atom        0.003022     -0.001703     -0.001319
    51   Atom        0.004033      0.000473     -0.004506
    52   Atom        0.000268     -0.000306      0.000038
    53   Atom        0.000796     -0.000306     -0.000491
    54   Atom        0.000184      0.000369     -0.000552
    55   Atom        0.000466     -0.000008     -0.000458
    56   Atom        0.000814     -0.000366     -0.000447
    57   Atom        0.001891     -0.000300     -0.001590
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.000275      0.001260      0.001016
     2   Atom       -0.010620      0.029663     -0.018063
     3   Atom       -0.028080      0.172490     -0.116211
     4   Atom       -0.012061      0.047563     -0.034532
     5   Atom        0.000668     -0.019906      0.012116
     6   Atom       -0.028517      0.187883     -0.125798
     7   Atom        0.006494      0.004504     -0.003441
     8   Atom       -0.006487      0.034144     -0.008839
     9   Atom        0.006529     -0.000808     -0.000361
    10   Atom        0.002747     -0.007719      0.000947
    11   Atom       -0.005865     -0.000184      0.004615
    12   Atom        0.027452     -0.003233     -0.010010
    13   Atom       -0.006277     -0.001606      0.004042
    14   Atom       -0.014031     -0.003278      0.005759
    15   Atom       -0.005551     -0.002276      0.003521
    16   Atom        0.000000      0.000015      0.000000
    17   Atom       -0.000005      0.000012      0.000002
    18   Atom        0.000003      0.000025     -0.000004
    19   Atom       -0.000014     -0.000002     -0.000006
    20   Atom        0.000027      0.000086      0.000000
    21   Atom        0.000015      0.000040      0.000002
    22   Atom       -0.000015     -0.000004      0.000000
    23   Atom        0.000106      0.000032      0.000012
    24   Atom        0.000065     -0.000013     -0.000002
    25   Atom       -0.000023      0.000023      0.000001
    26   Atom       -0.000029     -0.000013      0.000005
    27   Atom        0.000141      0.000003      0.000000
    28   Atom       -0.000004      0.000062      0.000000
    29   Atom       -0.000033     -0.000011     -0.000004
    30   Atom       -0.000035     -0.000025      0.000005
    31   Atom        0.000183      0.000166      0.000062
    32   Atom       -0.000096     -0.000091      0.000038
    33   Atom       -0.000057     -0.000032      0.000007
    34   Atom       -0.000062      0.000091     -0.000020
    35   Atom        0.000141     -0.000027     -0.000015
    36   Atom        0.000418     -0.000058     -0.000132
    37   Atom        0.000290     -0.000119     -0.000083
    38   Atom        0.000051     -0.000086      0.000013
    39   Atom       -0.004586     -0.011896      0.006749
    40   Atom        0.024604     -0.009239      0.012103
    41   Atom       -0.000158      0.018172     -0.000009
    42   Atom       -0.000700      0.000206     -0.000068
    43   Atom        0.000979      0.000053      0.000080
    44   Atom        0.000135     -0.000022     -0.000015
    45   Atom        0.001374      0.002758      0.003084
    46   Atom       -0.006196      0.055367     -0.008226
    47   Atom        0.003349     -0.014850      0.006946
    48   Atom       -0.000630      0.000865      0.002277
    49   Atom        0.001615      0.002542      0.000308
    50   Atom        0.000117     -0.000773      0.000040
    51   Atom       -0.003759      0.001924     -0.001658
    52   Atom        0.002064      0.002297      0.002012
    53   Atom       -0.000742      0.000359     -0.000195
    54   Atom        0.000832     -0.000080     -0.000090
    55   Atom        0.000644      0.000007      0.000019
    56   Atom       -0.000367      0.000113     -0.000092
    57   Atom        0.002144      0.000052      0.000033
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0035    -0.467    -0.167    -0.156 -0.5040 -0.0979  0.8581
     1 C(13)  Bbb    -0.0007    -0.097    -0.035    -0.032  0.8595 -0.1546  0.4872
              Bcc     0.0042     0.564     0.201     0.188  0.0850  0.9831  0.1621
 
              Baa    -0.0431    -5.786    -2.065    -1.930  0.7908  0.6006 -0.1185
     2 C(13)  Bbb    -0.0326    -4.372    -1.560    -1.458 -0.5437  0.7780  0.3148
              Bcc     0.0757    10.158     3.625     3.388  0.2812 -0.1845  0.9418
 
              Baa    -0.2518   -33.783   -12.055   -11.269 -0.5333  0.8022  0.2682
     3 C(13)  Bbb    -0.2497   -33.510   -11.957   -11.178  0.8113  0.5749 -0.1062
              Bcc     0.5015    67.293    24.012    22.447  0.2394 -0.1610  0.9575
 
              Baa    -0.0730    -9.793    -3.494    -3.267  0.9427  0.2760 -0.1876
     4 C(13)  Bbb    -0.0613    -8.232    -2.937    -2.746 -0.2271  0.9424  0.2455
              Bcc     0.1343    18.025     6.432     6.012  0.2445 -0.1888  0.9511
 
              Baa    -0.0524    -7.030    -2.508    -2.345  0.2549 -0.1566  0.9542
     5 C(13)  Bbb     0.0231     3.102     1.107     1.035  0.4797  0.8773  0.0158
              Bcc     0.0293     3.928     1.402     1.310  0.8396 -0.4537 -0.2987
 
              Baa    -0.2687   -36.053   -12.865   -12.026 -0.4031  0.8783  0.2570
     6 C(13)  Bbb    -0.2581   -34.638   -12.360   -11.554  0.8805  0.4488 -0.1526
              Bcc     0.5268    70.692    25.225    23.580  0.2494 -0.1648  0.9543
 
              Baa    -0.0184    -2.468    -0.881    -0.823 -0.4875  0.8626  0.1351
     7 C(13)  Bbb    -0.0024    -0.319    -0.114    -0.106  0.8599  0.5012 -0.0968
              Bcc     0.0208     2.786     0.994     0.929  0.1512 -0.0690  0.9861
 
              Baa    -0.0259    -3.478    -1.241    -1.160 -0.1202  0.9462  0.3004
     8 C(13)  Bbb    -0.0220    -2.957    -1.055    -0.987  0.7420  0.2866 -0.6061
              Bcc     0.0480     6.436     2.296     2.147  0.6596 -0.1501  0.7365
 
              Baa    -0.0049    -2.629    -0.938    -0.877  0.6144 -0.4250  0.6648
     9 H(1)   Bbb    -0.0041    -2.178    -0.777    -0.726 -0.5009  0.4409  0.7448
              Bcc     0.0090     4.806     1.715     1.603  0.6096  0.7906 -0.0580
 
              Baa    -0.0076    -4.080    -1.456    -1.361 -0.5410  0.6440 -0.5409
    10 H(1)   Bbb    -0.0026    -1.368    -0.488    -0.456  0.3586  0.7584  0.5442
              Bcc     0.0102     5.448     1.944     1.817  0.7607  0.1004 -0.6413
 
              Baa    -0.0102    -5.417    -1.933    -1.807  0.9398  0.2767 -0.2004
    11 H(1)   Bbb    -0.0055    -2.914    -1.040    -0.972  0.2503 -0.1583  0.9551
              Bcc     0.0156     8.331     2.973     2.779 -0.2325  0.9478  0.2180
 
              Baa    -0.0354   -18.905    -6.746    -6.306 -0.3827  0.8881  0.2548
    12 H(1)   Bbb    -0.0045    -2.399    -0.856    -0.800  0.2496 -0.1661  0.9540
              Bcc     0.0399    21.304     7.602     7.106  0.8895  0.4286 -0.1581
 
              Baa    -0.0064    -3.397    -1.212    -1.133  0.8834  0.4365 -0.1706
    13 H(1)   Bbb    -0.0055    -2.925    -1.044    -0.976  0.2641 -0.1630  0.9506
              Bcc     0.0118     6.322     2.256     2.109 -0.3871  0.8848  0.2593
 
              Baa    -0.0130    -6.916    -2.468    -2.307  0.7906  0.6048 -0.0959
    14 H(1)   Bbb    -0.0055    -2.961    -1.056    -0.988  0.2468 -0.1714  0.9538
              Bcc     0.0185     9.876     3.524     3.294 -0.5604  0.7777  0.2848
 
              Baa    -0.0056    -3.009    -1.074    -1.004  0.2275 -0.1936  0.9543
    15 H(1)   Bbb    -0.0041    -2.191    -0.782    -0.731  0.8395  0.5355 -0.0915
              Bcc     0.0097     5.200     1.856     1.735 -0.4934  0.8220  0.2843
 
              Baa     0.0000    -0.026    -0.009    -0.009  0.0022  1.0000 -0.0077
    16 H(1)   Bbb     0.0000    -0.025    -0.009    -0.008 -0.1055  0.0079  0.9944
              Bcc     0.0001     0.051     0.018     0.017  0.9944 -0.0014  0.1055
 
              Baa    -0.0001    -0.008    -0.003    -0.003  0.0555  0.8760 -0.4791
    17 C(13)  Bbb    -0.0001    -0.008    -0.003    -0.003 -0.0498  0.4817  0.8749
              Bcc     0.0001     0.016     0.006     0.005  0.9972 -0.0247  0.0704
 
              Baa    -0.0001    -0.011    -0.004    -0.004 -0.0839  0.7268  0.6817
    18 C(13)  Bbb    -0.0001    -0.010    -0.003    -0.003 -0.0694 -0.6867  0.7236
              Bcc     0.0002     0.021     0.007     0.007  0.9941  0.0134  0.1081
 
              Baa    -0.0001    -0.008    -0.003    -0.003  0.0612  0.6119  0.7886
    19 C(13)  Bbb     0.0000    -0.006    -0.002    -0.002  0.0618  0.7862 -0.6149
              Bcc     0.0001     0.015     0.005     0.005  0.9962 -0.0864 -0.0103
 
              Baa    -0.0002    -0.084    -0.030    -0.028 -0.0966  0.9816  0.1649
    20 H(1)   Bbb    -0.0001    -0.068    -0.024    -0.023 -0.1997 -0.1814  0.9629
              Bcc     0.0003     0.152     0.054     0.051  0.9751  0.0601  0.2135
 
              Baa    -0.0001    -0.042    -0.015    -0.014 -0.0832  0.9919  0.0961
    21 H(1)   Bbb    -0.0001    -0.040    -0.014    -0.013 -0.1726 -0.1093  0.9789
              Bcc     0.0002     0.081     0.029     0.027  0.9815  0.0649  0.1803
 
              Baa     0.0000    -0.025    -0.009    -0.008  0.1098  0.8881  0.4464
    22 H(1)   Bbb     0.0000    -0.024    -0.009    -0.008 -0.0224 -0.4468  0.8943
              Bcc     0.0001     0.049     0.017     0.016  0.9937 -0.1082 -0.0291
 
              Baa    -0.0001    -0.067    -0.024    -0.022 -0.2797  0.9376 -0.2067
    23 H(1)   Bbb    -0.0001    -0.063    -0.022    -0.021 -0.1509  0.1697  0.9739
              Bcc     0.0002     0.129     0.046     0.043  0.9482  0.3036  0.0940
 
              Baa    -0.0001    -0.057    -0.020    -0.019 -0.1975  0.8178 -0.5406
    24 H(1)   Bbb    -0.0001    -0.056    -0.020    -0.019 -0.0786  0.5365  0.8403
              Bcc     0.0002     0.113     0.040     0.038  0.9771  0.2085 -0.0417
 
              Baa    -0.0001    -0.015    -0.005    -0.005 -0.0910 -0.3696  0.9247
    25 C(13)  Bbb    -0.0001    -0.014    -0.005    -0.005  0.0393  0.9265  0.3742
              Bcc     0.0002     0.029     0.010     0.010  0.9951 -0.0704  0.0697
 
              Baa    -0.0001    -0.010    -0.004    -0.003  0.0717  0.8049 -0.5890
    26 C(13)  Bbb    -0.0001    -0.009    -0.003    -0.003  0.1280  0.5782  0.8058
              Bcc     0.0001     0.020     0.007     0.007  0.9892 -0.1332 -0.0615
 
              Baa    -0.0002    -0.006    -0.002    -0.002 -0.1370  0.3964  0.9078
    27 N(14)  Bbb    -0.0002    -0.006    -0.002    -0.002 -0.2854  0.8618 -0.4194
              Bcc     0.0003     0.012     0.004     0.004  0.9486  0.3165  0.0049
 
              Baa    -0.0002    -0.021    -0.007    -0.007 -0.1304 -0.3032  0.9440
    28 C(13)  Bbb    -0.0002    -0.021    -0.007    -0.007 -0.0337  0.9529  0.3014
              Bcc     0.0003     0.041     0.015     0.014  0.9909 -0.0075  0.1345
 
              Baa    -0.0001    -0.014    -0.005    -0.005  0.1131  0.8278  0.5495
    29 C(13)  Bbb    -0.0001    -0.012    -0.004    -0.004 -0.0320 -0.5498  0.8347
              Bcc     0.0002     0.026     0.009     0.009  0.9931 -0.1121 -0.0357
 
              Baa    -0.0001    -0.036    -0.013    -0.012  0.0869  0.8418 -0.5328
    30 H(1)   Bbb    -0.0001    -0.036    -0.013    -0.012  0.2006  0.5091  0.8370
              Bcc     0.0001     0.072     0.026     0.024  0.9758 -0.1796 -0.1246
 
              Baa    -0.0002    -0.124    -0.044    -0.041 -0.2398  0.9415 -0.2367
    31 H(1)   Bbb    -0.0002    -0.108    -0.039    -0.036 -0.3437  0.1456  0.9277
              Bcc     0.0004     0.232     0.083     0.077  0.9079  0.3038  0.2887
 
              Baa    -0.0004    -0.056    -0.020    -0.019  0.0332 -0.4480  0.8934
    32 C(13)  Bbb    -0.0003    -0.046    -0.016    -0.015  0.1162  0.8896  0.4418
              Bcc     0.0008     0.101     0.036     0.034  0.9927 -0.0892 -0.0816
 
              Baa    -0.0001    -0.067    -0.024    -0.022 -0.0320 -0.6370  0.7702
    33 H(1)   Bbb    -0.0001    -0.065    -0.023    -0.022  0.1755  0.7551  0.6317
              Bcc     0.0002     0.133     0.047     0.044  0.9840 -0.1554 -0.0876
 
              Baa    -0.0002    -0.105    -0.037    -0.035  0.0095  0.8516  0.5241
    34 H(1)   Bbb    -0.0002    -0.094    -0.034    -0.031 -0.2051 -0.5113  0.8346
              Bcc     0.0004     0.199     0.071     0.066  0.9787 -0.1154  0.1698
 
              Baa    -0.0003    -0.040    -0.014    -0.013 -0.1125  0.7917  0.6004
    35 C(13)  Bbb    -0.0003    -0.037    -0.013    -0.012  0.1259 -0.5880  0.7990
              Bcc     0.0006     0.077     0.028     0.026  0.9856  0.1655 -0.0335
 
              Baa    -0.0004     0.031     0.011     0.011 -0.2789  0.6921  0.6658
    36 O(17)  Bbb    -0.0003     0.018     0.007     0.006  0.3835 -0.5553  0.7379
              Bcc     0.0007    -0.050    -0.018    -0.017  0.8804  0.4612 -0.1105
 
              Baa    -0.0003    -0.185    -0.066    -0.062 -0.1152  0.6438  0.7565
    37 H(1)   Bbb    -0.0003    -0.145    -0.052    -0.048 -0.3581  0.6834 -0.6361
              Bcc     0.0006     0.331     0.118     0.110  0.9265  0.3442 -0.1518
 
              Baa    -0.0002    -0.123    -0.044    -0.041 -0.1279  0.9255 -0.3566
    38 H(1)   Bbb    -0.0002    -0.090    -0.032    -0.030  0.1090  0.3705  0.9224
              Bcc     0.0004     0.213     0.076     0.071  0.9858  0.0791 -0.1483
 
              Baa    -0.0115     0.833     0.297     0.278  0.6964  0.7026  0.1460
    39 O(17)  Bbb    -0.0096     0.692     0.247     0.231 -0.5615  0.6602 -0.4988
              Bcc     0.0211    -1.525    -0.544    -0.509 -0.4469  0.2654  0.8543
 
              Baa    -0.0523    -7.410    -2.644    -2.472  0.5678 -0.1872  0.8016
    40 Cu(63) Bbb    -0.0281    -3.973    -1.418    -1.325  0.7964 -0.1216 -0.5924
              Bcc     0.0804    11.383     4.062     3.797  0.2083  0.9748  0.0800
 
              Baa    -0.0152    -0.795    -0.284    -0.265  0.0746  0.9964 -0.0399
    41 Cl(35) Bbb    -0.0136    -0.713    -0.254    -0.238  0.8676 -0.0846 -0.4900
              Bcc     0.0288     1.508     0.538     0.503  0.4916 -0.0020  0.8708
 
              Baa    -0.0007     0.052     0.019     0.017  0.3760  0.9053 -0.1978
    42 O(17)  Bbb    -0.0007     0.048     0.017     0.016 -0.0255  0.2235  0.9744
              Bcc     0.0014    -0.100    -0.036    -0.033  0.9263 -0.3613  0.1071
 
              Baa    -0.0007     0.050     0.018     0.017 -0.6192  0.7089 -0.3377
    43 O(17)  Bbb    -0.0006     0.044     0.016     0.015 -0.2609  0.2199  0.9400
              Bcc     0.0013    -0.094    -0.033    -0.031  0.7406  0.6701  0.0488
 
              Baa    -0.0001    -0.078    -0.028    -0.026 -0.1758  0.6094  0.7731
    44 H(1)   Bbb    -0.0001    -0.071    -0.025    -0.024 -0.3070  0.7123 -0.6312
              Bcc     0.0003     0.148     0.053     0.049  0.9353  0.3483 -0.0618
 
              Baa    -0.0043    -0.575    -0.205    -0.192  0.0197  0.8789 -0.4766
    45 C(13)  Bbb    -0.0011    -0.147    -0.053    -0.049  0.8098 -0.2936 -0.5079
              Bcc     0.0054     0.723     0.258     0.241  0.5864  0.3759  0.7175
 
              Baa    -0.0383     2.773     0.989     0.925 -0.4734  0.7252  0.4999
    46 O(17)  Bbb    -0.0369     2.668     0.952     0.890  0.5907  0.6824 -0.4306
              Bcc     0.0752    -5.441    -1.941    -1.815  0.6534 -0.0914  0.7515
 
              Baa    -0.0303     2.194     0.783     0.732 -0.2255  0.9618 -0.1554
    47 O(17)  Bbb    -0.0093     0.670     0.239     0.223  0.9254  0.2614  0.2744
              Bcc     0.0396    -2.863    -1.022    -0.955 -0.3045  0.0820  0.9490
 
              Baa    -0.0045    -2.410    -0.860    -0.804  0.2663  0.9334 -0.2405
    48 H(1)   Bbb    -0.0014    -0.731    -0.261    -0.244  0.9593 -0.2811 -0.0285
              Bcc     0.0059     3.141     1.121     1.048  0.0942  0.2231  0.9702
 
              Baa    -0.0047    -0.179    -0.064    -0.060 -0.1326  0.9908  0.0281
    49 N(14)  Bbb    -0.0040    -0.156    -0.056    -0.052 -0.2000 -0.0545  0.9783
              Bcc     0.0087     0.335     0.120     0.112  0.9708  0.1241  0.2053
 
              Baa    -0.0017    -0.917    -0.327    -0.306 -0.0583  0.9760 -0.2097
    50 H(1)   Bbb    -0.0014    -0.768    -0.274    -0.256  0.1611  0.2165  0.9629
              Bcc     0.0032     1.685     0.601     0.562  0.9852  0.0224 -0.1698
 
              Baa    -0.0051    -2.720    -0.971    -0.907 -0.1185  0.2090  0.9707
    51 H(1)   Bbb    -0.0019    -0.995    -0.355    -0.332  0.5592  0.8219 -0.1087
              Bcc     0.0070     3.715     1.326     1.239  0.8205 -0.5300  0.2142
 
              Baa    -0.0022    -1.156    -0.413    -0.386 -0.3607 -0.4706  0.8053
    52 H(1)   Bbb    -0.0021    -1.122    -0.400    -0.374  0.7047 -0.7031 -0.0953
              Bcc     0.0043     2.278     0.813     0.760  0.6110  0.5331  0.5852
 
              Baa    -0.0007    -0.363    -0.130    -0.121  0.4204  0.8983  0.1275
    53 H(1)   Bbb    -0.0006    -0.312    -0.111    -0.104 -0.2593 -0.0157  0.9657
              Bcc     0.0013     0.675     0.241     0.225  0.8695 -0.4390  0.2264
 
              Baa    -0.0006    -0.299    -0.107    -0.100 -0.2505  0.3129  0.9162
    54 H(1)   Bbb    -0.0006    -0.299    -0.107    -0.100  0.7035 -0.5913  0.3942
              Bcc     0.0011     0.599     0.214     0.200  0.6651  0.7433 -0.0720
 
              Baa    -0.0005    -0.250    -0.089    -0.083  0.3952 -0.5814  0.7112
    55 H(1)   Bbb    -0.0004    -0.238    -0.085    -0.079 -0.4137  0.5786  0.7029
              Bcc     0.0009     0.488     0.174     0.163  0.8202  0.5720  0.0119
 
              Baa    -0.0005    -0.279    -0.100    -0.093  0.1438  0.7282  0.6701
    56 H(1)   Bbb    -0.0004    -0.218    -0.078    -0.073 -0.2562 -0.6267  0.7360
              Bcc     0.0009     0.497     0.177     0.166  0.9559 -0.2775  0.0965
 
              Baa    -0.0016    -0.860    -0.307    -0.287 -0.5209  0.8524 -0.0464
    57 H(1)   Bbb    -0.0016    -0.849    -0.303    -0.283 -0.0351  0.0329  0.9988
              Bcc     0.0032     1.709     0.610     0.570  0.8529  0.5219  0.0127
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Tue May 18 11:17:35 2021, MaxMem=  4294967296 cpu:        45.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Rotating derivatives to standard orientation.
 Dipole        =-5.00924151D+00 2.40715287D+00-6.28113158D+00
 Polarizability= 5.44989728D+02 2.16910003D+01 3.26753382D+02
                 3.34669871D+00 1.78600437D+01 3.40777913D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---  -12.7356   -0.0058   -0.0046   -0.0029    1.8828    5.3926
 Low frequencies ---   15.1371   24.0073   29.7451
 Diagonal vibrational polarizability:
      812.6031484     836.5422171    1252.2921129
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     10.7965                23.3165                28.8940
 Red. masses --      6.0889                 5.7689                 4.4114
 Frc consts  --      0.0004                 0.0018                 0.0022
 IR Inten    --      4.4557                 0.8939                17.9095
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.15   0.07    -0.02  -0.14   0.15     0.02   0.09   0.08
     2   6     0.00   0.10   0.05    -0.05  -0.08   0.14     0.03   0.04   0.01
     3   6    -0.04   0.06   0.04    -0.03   0.00   0.06    -0.01  -0.01   0.00
     4   6    -0.09   0.07   0.04     0.03   0.00  -0.02    -0.06  -0.01   0.06
     5   6    -0.11   0.11   0.05     0.06  -0.06  -0.01    -0.06   0.03   0.14
     6   6    -0.07   0.15   0.07     0.04  -0.14   0.07    -0.02   0.08   0.15
     7   6    -0.02   0.02   0.02    -0.06   0.07   0.05     0.01  -0.06  -0.05
     8   6    -0.02  -0.02   0.00    -0.02   0.07   0.00     0.01  -0.06  -0.06
     9   1     0.02   0.02   0.02    -0.11   0.07   0.11     0.04  -0.05  -0.09
    10   1    -0.04   0.01   0.01    -0.08   0.14   0.03    -0.02  -0.10  -0.05
    11   1     0.04   0.10   0.05    -0.09  -0.08   0.20     0.07   0.04  -0.04
    12   1    -0.08   0.19   0.08     0.07  -0.19   0.08    -0.03   0.12   0.21
    13   1     0.01   0.18   0.08    -0.03  -0.20   0.21     0.05   0.12   0.09
    14   1    -0.11   0.04   0.02     0.04   0.06  -0.08    -0.09  -0.05   0.06
    15   1    -0.15   0.12   0.05     0.11  -0.06  -0.07    -0.10   0.03   0.19
    16   1     0.01   0.09   0.20    -0.06  -0.09   0.16    -0.02   0.10  -0.07
    17   6     0.04   0.09   0.16    -0.05  -0.07   0.14    -0.02   0.06  -0.03
    18   6     0.02   0.07   0.11    -0.05  -0.03   0.09    -0.03   0.05  -0.02
    19   6     0.10   0.12   0.14    -0.04  -0.09   0.15    -0.03   0.01   0.00
    20   1     0.00   0.10  -0.03    -0.06   0.05   0.00    -0.06  -0.09   0.06
    21   1    -0.04   0.05   0.12    -0.06  -0.02   0.08    -0.02   0.08  -0.04
    22   1     0.12   0.14   0.17    -0.04  -0.12   0.19    -0.03   0.02  -0.01
    23   1     0.02  -0.01  -0.17     0.02   0.00  -0.03    -0.15   0.09   0.27
    24   1    -0.08  -0.01  -0.22     0.02  -0.02  -0.01     0.12   0.08   0.42
    25   6     0.05   0.07   0.04    -0.04  -0.01   0.05    -0.04  -0.01   0.03
    26   6     0.14   0.13   0.07    -0.02  -0.07   0.12    -0.04  -0.05   0.05
    27   7    -0.05  -0.03  -0.15     0.02   0.00  -0.03     0.04   0.08   0.24
    28   6     0.03   0.04   0.00    -0.04   0.03   0.01    -0.03  -0.01   0.02
    29   6     0.12   0.10   0.03    -0.03  -0.03   0.07    -0.04  -0.06   0.06
    30   1     0.19   0.15   0.06    -0.01  -0.08   0.13    -0.05  -0.09   0.08
    31   1    -0.03  -0.04  -0.07    -0.01   0.04  -0.06    -0.04   0.03   0.03
    32   6    -0.02  -0.04  -0.06     0.00   0.02  -0.03     0.03   0.07   0.07
    33   1     0.15   0.11  -0.03    -0.02  -0.01   0.04    -0.05  -0.10   0.10
    34   1     0.06   0.01   0.05    -0.06   0.04   0.01    -0.06   0.00  -0.07
    35   6    -0.02  -0.06  -0.06     0.00   0.04  -0.06     0.01   0.05   0.02
    36   8    -0.05  -0.09  -0.08     0.04   0.05  -0.07     0.04   0.07   0.03
    37   1    -0.06  -0.11  -0.07     0.03   0.05  -0.07     0.10   0.09   0.01
    38   1    -0.03  -0.11  -0.03     0.01   0.00  -0.02     0.10   0.16   0.04
    39   8     0.00  -0.08  -0.04    -0.02   0.06  -0.09     0.01   0.05  -0.04
    40  29     0.00  -0.07  -0.03     0.00   0.03  -0.06     0.01  -0.02  -0.05
    41  17     0.02  -0.09  -0.04     0.05  -0.06  -0.09     0.00   0.00  -0.04
    42   8     0.00  -0.05  -0.07    -0.02   0.07  -0.20     0.06  -0.02  -0.06
    43   8    -0.02  -0.05  -0.02     0.07   0.09   0.04    -0.02  -0.06  -0.09
    44   1    -0.12  -0.05  -0.13     0.05   0.00  -0.04     0.15   0.08   0.15
    45   6     0.01  -0.03   0.01     0.01   0.01   0.02     0.02  -0.06  -0.06
    46   8     0.00  -0.01   0.02     0.03  -0.02   0.02     0.01  -0.05  -0.05
    47   8     0.01  -0.06  -0.01     0.03   0.00  -0.02     0.01  -0.07  -0.06
    48   1     0.02   0.00   0.03     0.04  -0.05   0.04     0.02  -0.04  -0.05
    49   7    -0.01  -0.05  -0.01    -0.04   0.10  -0.01     0.01  -0.06  -0.06
    50   1    -0.03  -0.06  -0.02    -0.05   0.14  -0.05     0.02  -0.07  -0.05
    51   1    -0.05  -0.02  -0.01     0.00   0.07  -0.04     0.01  -0.06  -0.05
    52   1     0.04  -0.02   0.02     0.00   0.01   0.06     0.02  -0.05  -0.06
    53   1     0.01  -0.08  -0.09     0.02   0.02  -0.24     0.04  -0.01  -0.06
    54   1    -0.03  -0.06  -0.02     0.07   0.12   0.07    -0.02  -0.07  -0.11
    55   1    -0.02  -0.06  -0.05     0.06   0.05  -0.01    -0.02  -0.03  -0.05
    56   1     0.01  -0.02  -0.06    -0.02   0.12  -0.23     0.05  -0.05  -0.06
    57   1     0.00  -0.05  -0.02    -0.04   0.10   0.03     0.01  -0.06  -0.08
                      4                      5                      6
                      A                      A                      A
 Frequencies --     30.1022                40.9331                42.4490
 Red. masses --      3.7997                 4.7517                 3.7695
 Frc consts  --      0.0020                 0.0047                 0.0040
 IR Inten    --      8.1241                 0.5329                 2.3556
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.03   0.03    -0.04  -0.04  -0.07     0.05  -0.04   0.20
     2   6    -0.02  -0.02   0.00    -0.05   0.00  -0.05     0.04  -0.03   0.20
     3   6    -0.01  -0.02   0.00    -0.01   0.02   0.01     0.00   0.02  -0.01
     4   6     0.00  -0.02   0.04     0.04   0.00   0.06    -0.03   0.06  -0.21
     5   6     0.01  -0.04   0.06     0.06  -0.03   0.05    -0.02   0.05  -0.20
     6   6     0.01  -0.04   0.06     0.02  -0.05  -0.02     0.02   0.00   0.00
     7   6    -0.02  -0.01  -0.02    -0.02   0.05   0.02     0.00   0.03  -0.01
     8   6    -0.01   0.02  -0.01    -0.02   0.07   0.02    -0.01   0.01  -0.01
     9   1    -0.03  -0.01  -0.04    -0.05   0.05   0.02     0.00   0.03   0.03
    10   1    -0.02  -0.03  -0.01    -0.02   0.06   0.02     0.00   0.06  -0.01
    11   1    -0.03  -0.02  -0.03    -0.09   0.01  -0.09     0.07  -0.05   0.35
    12   1     0.02  -0.05   0.08     0.03  -0.08  -0.03     0.03  -0.02   0.01
    13   1    -0.01  -0.04   0.02    -0.07  -0.05  -0.11     0.09  -0.08   0.36
    14   1     0.01  -0.02   0.04     0.07   0.02   0.10    -0.06   0.10  -0.36
    15   1     0.03  -0.04   0.09     0.10  -0.04   0.08    -0.05   0.07  -0.35
    16   1    -0.07  -0.09   0.21     0.05   0.33  -0.20     0.01   0.12  -0.06
    17   6    -0.02  -0.05   0.11     0.04   0.20  -0.12     0.01   0.07  -0.04
    18   6    -0.06  -0.12   0.08     0.03   0.13  -0.09     0.00   0.04  -0.03
    19   6     0.07   0.08   0.02     0.05   0.11  -0.04     0.02   0.05  -0.01
    20   1    -0.11  -0.25  -0.02    -0.02  -0.10   0.03    -0.02  -0.05   0.01
    21   1    -0.14  -0.22   0.15     0.02   0.20  -0.14    -0.01   0.06  -0.04
    22   1     0.10   0.14   0.04     0.06   0.16  -0.07     0.03   0.07  -0.02
    23   1    -0.03  -0.10   0.18    -0.18   0.05   0.08    -0.08   0.02   0.05
    24   1     0.06  -0.03   0.19     0.07  -0.03   0.26     0.03  -0.01   0.13
    25   6    -0.01  -0.07  -0.05     0.02  -0.02   0.01     0.00  -0.01   0.00
    26   6     0.13   0.14  -0.11     0.04  -0.05   0.06     0.02  -0.01   0.02
    27   7     0.03  -0.04   0.14    -0.01  -0.02   0.09     0.00  -0.01   0.04
    28   6    -0.04  -0.14  -0.08     0.00  -0.06   0.01    -0.01  -0.03   0.00
    29   6     0.09   0.07  -0.14     0.03  -0.12   0.09     0.01  -0.04   0.03
    30   1     0.20   0.24  -0.19     0.05  -0.13   0.12     0.03  -0.04   0.04
    31   1     0.02  -0.05   0.01    -0.02  -0.06   0.00    -0.01  -0.01  -0.02
    32   6     0.01  -0.04   0.00     0.01  -0.04   0.03     0.00  -0.02   0.01
    33   1     0.14   0.11  -0.24     0.02  -0.24   0.17     0.01  -0.09   0.05
    34   1    -0.03  -0.16  -0.22     0.01  -0.08  -0.03     0.00  -0.04  -0.03
    35   6     0.01  -0.03   0.00     0.00  -0.06   0.00     0.00  -0.02  -0.01
    36   8     0.04   0.00   0.02     0.00  -0.07  -0.01     0.00  -0.03  -0.02
    37   1     0.06   0.03   0.01     0.02  -0.07  -0.01     0.02  -0.04  -0.02
    38   1     0.03   0.06  -0.04     0.05  -0.02   0.01     0.03   0.00   0.00
    39   8    -0.01  -0.01  -0.02     0.00  -0.06   0.00     0.00  -0.02   0.00
    40  29    -0.01   0.02  -0.02    -0.01  -0.01   0.00     0.00  -0.01  -0.01
    41  17    -0.01   0.02  -0.02     0.00  -0.13  -0.01    -0.01   0.04   0.00
    42   8    -0.07   0.00   0.05    -0.12   0.00  -0.05    -0.05  -0.04   0.14
    43   8     0.03   0.00  -0.04     0.06   0.04   0.00     0.01  -0.02  -0.06
    44   1     0.09   0.00   0.16     0.08  -0.08  -0.03     0.04  -0.03  -0.01
    45   6    -0.01   0.05  -0.02     0.00   0.10   0.01     0.00   0.00  -0.01
    46   8    -0.02   0.07   0.00    -0.03   0.15   0.03     0.00   0.00  -0.01
    47   8    -0.01   0.06  -0.01    -0.01   0.07   0.01    -0.01   0.00  -0.01
    48   1    -0.01   0.09  -0.01    -0.01   0.18   0.02     0.00  -0.01  -0.01
    49   7    -0.01   0.01  -0.02    -0.01   0.05   0.01     0.00  -0.01  -0.01
    50   1    -0.02   0.00  -0.02    -0.03   0.04   0.00    -0.01  -0.02  -0.01
    51   1    -0.01   0.02   0.02    -0.03   0.07   0.05    -0.03   0.01  -0.02
    52   1     0.00   0.06  -0.04     0.03   0.11   0.00    -0.01   0.00  -0.01
    53   1    -0.10   0.03   0.08    -0.12  -0.01  -0.05    -0.11   0.04   0.22
    54   1     0.05   0.00  -0.06     0.09   0.04  -0.02     0.02  -0.04  -0.08
    55   1     0.03  -0.01  -0.01     0.06  -0.01  -0.01     0.01  -0.03  -0.05
    56   1    -0.09  -0.06   0.03    -0.12  -0.01  -0.05    -0.07  -0.15   0.16
    57   1    -0.01   0.01  -0.03     0.01   0.05   0.01     0.01  -0.01  -0.02
                      7                      8                      9
                      A                      A                      A
 Frequencies --     49.1228                51.9281                57.7662
 Red. masses --      5.0631                 4.2107                 5.4627
 Frc consts  --      0.0072                 0.0067                 0.0107
 IR Inten    --      7.5678                 3.2118                 2.8178
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.10  -0.01   0.17     0.02   0.02   0.00    -0.05   0.02  -0.02
     2   6     0.08  -0.01   0.02     0.01   0.02  -0.06    -0.04   0.01   0.00
     3   6     0.04  -0.02  -0.07     0.01   0.00  -0.03    -0.04   0.00   0.02
     4   6     0.01  -0.02  -0.05     0.01  -0.01   0.04    -0.05   0.00   0.02
     5   6     0.04  -0.02   0.09     0.02  -0.01   0.09    -0.06   0.01   0.00
     6   6     0.09  -0.01   0.21     0.03   0.00   0.07    -0.06   0.02  -0.03
     7   6     0.03  -0.04  -0.14     0.01   0.00  -0.06    -0.04   0.00   0.02
     8   6     0.01   0.01  -0.08     0.01   0.01  -0.06    -0.02  -0.02   0.00
     9   1     0.04  -0.04  -0.21     0.01   0.00  -0.07    -0.03   0.00   0.05
    10   1     0.04  -0.12  -0.11    -0.01  -0.02  -0.06    -0.05   0.02   0.01
    11   1     0.09  -0.01  -0.01     0.00   0.03  -0.11    -0.04   0.01   0.00
    12   1     0.11  -0.02   0.33     0.03   0.01   0.12    -0.07   0.03  -0.05
    13   1     0.14  -0.01   0.25     0.02   0.03  -0.02    -0.05   0.03  -0.04
    14   1    -0.02  -0.02  -0.13     0.01  -0.02   0.05    -0.05  -0.01   0.04
    15   1     0.02  -0.02   0.13     0.03  -0.02   0.15    -0.06   0.01  -0.01
    16   1     0.07  -0.03  -0.05    -0.01   0.02   0.02     0.01   0.20  -0.05
    17   6     0.05  -0.02  -0.03    -0.01   0.01   0.02     0.03   0.11  -0.03
    18   6     0.07  -0.01   0.00    -0.01   0.03  -0.01    -0.01   0.03  -0.04
    19   6     0.02  -0.01  -0.04     0.00  -0.01   0.04     0.08   0.07   0.00
    20   1     0.10   0.08   0.03    -0.01   0.04  -0.03    -0.06  -0.16  -0.03
    21   1     0.09  -0.01   0.01    -0.01   0.05  -0.02    -0.04   0.06  -0.07
    22   1     0.01  -0.01  -0.07     0.00  -0.03   0.06     0.10   0.13   0.01
    23   1     0.11  -0.05  -0.11     0.00   0.02  -0.05    -0.07  -0.05   0.00
    24   1    -0.07  -0.04  -0.21    -0.01   0.01  -0.05     0.07  -0.13   0.12
    25   6     0.05   0.01   0.02    -0.01   0.02  -0.01     0.02  -0.07  -0.02
    26   6     0.00   0.01  -0.03     0.00  -0.03   0.04     0.10  -0.04   0.03
    27   7    -0.01  -0.04  -0.09    -0.01   0.01  -0.05     0.03  -0.10   0.00
    28   6     0.06   0.02   0.05    -0.01   0.02  -0.02    -0.01  -0.12  -0.05
    29   6     0.02   0.02   0.01     0.00  -0.01   0.02     0.07  -0.11   0.02
    30   1    -0.02   0.02  -0.04     0.01  -0.05   0.06     0.14  -0.08   0.06
    31   1     0.03  -0.04   0.06     0.00  -0.01  -0.02     0.05  -0.04  -0.02
    32   6     0.00  -0.04   0.03    -0.01   0.01  -0.03     0.01  -0.08  -0.03
    33   1     0.00   0.04   0.02     0.00  -0.02   0.02     0.09  -0.20   0.04
    34   1     0.07   0.01   0.14    -0.01   0.03  -0.02     0.00  -0.14  -0.11
    35   6     0.01  -0.04   0.06     0.00   0.01  -0.03     0.02  -0.04  -0.02
    36   8    -0.01  -0.04   0.07    -0.01   0.03   0.00     0.05  -0.04  -0.02
    37   1    -0.03  -0.04   0.07    -0.03   0.05  -0.01     0.02  -0.04  -0.01
    38   1    -0.04  -0.10   0.05    -0.01   0.00  -0.03     0.00  -0.06  -0.04
    39   8     0.02  -0.04   0.08     0.00   0.01  -0.05    -0.02  -0.01   0.01
    40  29    -0.04   0.02   0.01     0.00  -0.01  -0.05    -0.02   0.02   0.01
    41  17    -0.12  -0.02   0.06     0.00  -0.02  -0.04    -0.04   0.19   0.02
    42   8     0.01   0.04  -0.13    -0.11  -0.05   0.24     0.07   0.06  -0.13
    43   8     0.01   0.04   0.03     0.06   0.07   0.25     0.11   0.04   0.16
    44   1    -0.10  -0.04  -0.03    -0.01   0.01  -0.05     0.11  -0.13  -0.08
    45   6    -0.05   0.04  -0.10    -0.01  -0.03  -0.05    -0.03  -0.09   0.01
    46   8    -0.06   0.04  -0.13     0.01  -0.08  -0.08     0.01  -0.18  -0.02
    47   8    -0.08   0.07  -0.04     0.00   0.00  -0.05    -0.01  -0.05   0.00
    48   1    -0.11   0.05  -0.15    -0.01  -0.12  -0.08    -0.01  -0.23   0.00
    49   7     0.02   0.03  -0.04     0.00   0.05  -0.03    -0.03   0.03   0.01
    50   1     0.05   0.03  -0.02     0.01   0.11  -0.07    -0.03   0.07   0.00
    51   1     0.04   0.01  -0.05     0.04   0.01  -0.08     0.01  -0.01  -0.05
    52   1    -0.07   0.04  -0.13    -0.05  -0.04  -0.03    -0.10  -0.11   0.06
    53   1     0.08  -0.05  -0.22    -0.22   0.13   0.43     0.18  -0.05  -0.23
    54   1     0.03   0.06   0.04     0.02   0.18   0.38     0.11   0.13   0.26
    55   1     0.01   0.04   0.06     0.05   0.06   0.16     0.10  -0.01   0.09
    56   1     0.05   0.20  -0.10    -0.15  -0.29   0.25     0.09   0.23  -0.17
    57   1     0.01   0.03  -0.03    -0.01   0.06   0.04    -0.05   0.03   0.06
                     10                     11                     12
                      A                      A                      A
 Frequencies --     69.3823                76.3486                83.9102
 Red. masses --      5.0646                 4.7130                 5.4901
 Frc consts  --      0.0144                 0.0162                 0.0228
 IR Inten    --      0.7939                 5.0603                 0.9461
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.02   0.02     0.09   0.04   0.01    -0.10  -0.03   0.00
     2   6    -0.01  -0.04   0.03     0.10   0.00  -0.01    -0.10  -0.02   0.04
     3   6    -0.02  -0.04  -0.01     0.07  -0.03  -0.04    -0.08  -0.01   0.05
     4   6    -0.03  -0.03  -0.04     0.02  -0.02  -0.04    -0.07  -0.01   0.04
     5   6    -0.04  -0.01  -0.05     0.01   0.02  -0.03    -0.08  -0.02  -0.01
     6   6    -0.03  -0.01  -0.02     0.04   0.05   0.00    -0.09  -0.03  -0.03
     7   6    -0.01  -0.05  -0.02     0.08  -0.07  -0.04    -0.09   0.01   0.03
     8   6    -0.02  -0.02   0.00     0.04  -0.03   0.02    -0.05   0.01  -0.01
     9   1    -0.01  -0.04  -0.04     0.10  -0.07  -0.11    -0.10   0.01   0.06
    10   1    -0.01  -0.07  -0.01     0.12  -0.14  -0.01    -0.12   0.05   0.02
    11   1     0.01  -0.04   0.06     0.14   0.00  -0.01    -0.11  -0.02   0.06
    12   1    -0.03  -0.01  -0.03     0.03   0.08   0.01    -0.10  -0.03  -0.07
    13   1     0.00  -0.02   0.05     0.11   0.07   0.03    -0.11  -0.04  -0.01
    14   1    -0.05  -0.03  -0.07     0.00  -0.04  -0.06    -0.06   0.00   0.05
    15   1    -0.06  -0.01  -0.08    -0.03   0.02  -0.03    -0.07  -0.01  -0.03
    16   1    -0.01  -0.01   0.02    -0.09   0.08   0.09     0.11  -0.02  -0.01
    17   6     0.00  -0.01   0.01    -0.05   0.03   0.05     0.12  -0.03  -0.01
    18   6     0.00   0.01  -0.02    -0.08   0.04  -0.07     0.12   0.02  -0.06
    19   6     0.01  -0.04   0.04     0.03  -0.05   0.12     0.12  -0.09   0.04
    20   1    -0.01  -0.01  -0.03    -0.13  -0.14  -0.13     0.13   0.01  -0.05
    21   1    -0.01   0.03  -0.03    -0.15   0.09  -0.10     0.12   0.06  -0.09
    22   1     0.01  -0.06   0.06     0.06  -0.06   0.22     0.11  -0.14   0.09
    23   1    -0.03   0.02   0.02    -0.13   0.03   0.00     0.18  -0.04  -0.07
    24   1     0.00   0.05   0.02     0.00   0.05   0.06    -0.01   0.03  -0.22
    25   6     0.01   0.01  -0.03    -0.03  -0.02  -0.11     0.12   0.01  -0.05
    26   6     0.02  -0.04   0.02     0.08  -0.11   0.07     0.12  -0.10   0.04
    27   7    -0.01   0.04   0.01    -0.04   0.04  -0.02     0.05   0.01  -0.07
    28   6     0.00   0.01  -0.04    -0.06  -0.05  -0.18     0.11   0.01  -0.05
    29   6     0.02  -0.02  -0.01     0.05  -0.09  -0.05     0.12  -0.05  -0.01
    30   1     0.02  -0.06   0.04     0.15  -0.17   0.13     0.12  -0.15   0.09
    31   1     0.00  -0.04   0.02     0.04  -0.02   0.00     0.12  -0.09   0.15
    32   6     0.00   0.02  -0.02    -0.04   0.03  -0.10     0.05   0.01  -0.01
    33   1     0.02  -0.02  -0.01     0.09  -0.15  -0.08     0.13  -0.07   0.00
    34   1     0.00   0.01  -0.06    -0.06  -0.06  -0.29     0.13   0.00  -0.02
    35   6     0.00   0.00   0.00    -0.02   0.01  -0.02     0.07   0.02   0.10
    36   8    -0.02   0.03   0.05    -0.10   0.04   0.05     0.07   0.14   0.22
    37   1    -0.03   0.07   0.03    -0.10   0.09   0.04     0.01   0.23   0.19
    38   1     0.01   0.05  -0.03    -0.06   0.11  -0.14    -0.03   0.02  -0.01
    39   8     0.01  -0.01  -0.03    -0.01   0.00   0.01     0.02   0.06   0.01
    40  29     0.01  -0.04  -0.03     0.01   0.04   0.04    -0.02   0.02  -0.03
    41  17     0.00   0.06  -0.02     0.04  -0.04   0.02    -0.05  -0.04  -0.02
    42   8     0.15  -0.03  -0.02    -0.08   0.02  -0.07     0.01   0.02   0.08
    43   8    -0.04  -0.09   0.25    -0.19   0.00   0.02    -0.10   0.04  -0.11
    44   1    -0.01   0.04   0.02     0.01   0.04  -0.04    -0.04   0.05   0.03
    45   6     0.04   0.11  -0.02     0.00   0.00   0.01    -0.02  -0.01  -0.01
    46   8    -0.06   0.31   0.07     0.03  -0.05   0.01    -0.01  -0.02   0.00
    47   8     0.00  -0.02  -0.03     0.00   0.10   0.05    -0.01  -0.02  -0.03
    48   1     0.01   0.43   0.04     0.00  -0.06   0.00     0.00  -0.03   0.01
    49   7     0.00  -0.10  -0.05     0.03   0.00   0.04    -0.05   0.02  -0.03
    50   1    -0.02  -0.16  -0.03     0.06  -0.01   0.06    -0.06   0.02  -0.04
    51   1    -0.07  -0.03   0.08     0.07  -0.03   0.05    -0.04   0.01  -0.03
    52   1     0.20   0.15  -0.11    -0.08  -0.01  -0.02    -0.02  -0.01   0.01
    53   1     0.21  -0.08  -0.06    -0.06  -0.03  -0.12    -0.02   0.09   0.16
    54   1    -0.11   0.04   0.44    -0.22  -0.05  -0.01    -0.01  -0.04  -0.24
    55   1    -0.04  -0.01   0.19    -0.18   0.07   0.06    -0.08   0.09   0.10
    56   1     0.18   0.07  -0.02    -0.09   0.04  -0.11     0.01  -0.03   0.12
    57   1     0.03  -0.11  -0.08     0.00  -0.01   0.03    -0.06   0.02  -0.04
                     13                     14                     15
                      A                      A                      A
 Frequencies --     86.6888                88.1973               104.1099
 Red. masses --      4.8405                 4.5451                 4.5996
 Frc consts  --      0.0214                 0.0208                 0.0294
 IR Inten    --      7.1960                 2.8291                 5.8233
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.03   0.00     0.00  -0.02  -0.01    -0.03   0.00   0.00
     2   6    -0.05   0.06  -0.05    -0.02   0.02  -0.01    -0.02  -0.01   0.03
     3   6     0.01   0.13  -0.01     0.01   0.05   0.01    -0.02  -0.02   0.03
     4   6     0.11   0.11   0.01     0.05   0.04   0.02    -0.03  -0.02   0.02
     5   6     0.16   0.01   0.07     0.07   0.00   0.03    -0.05   0.00  -0.01
     6   6     0.11  -0.06   0.07     0.05  -0.03   0.02    -0.05   0.00  -0.03
     7   6    -0.01   0.18   0.03     0.00   0.07   0.03    -0.03  -0.01   0.00
     8   6    -0.01   0.08  -0.03     0.00   0.00  -0.01    -0.01   0.02   0.00
     9   1    -0.02   0.17   0.15     0.00   0.06   0.10    -0.04  -0.01  -0.01
    10   1    -0.02   0.29   0.00    -0.01   0.13   0.01    -0.04  -0.03   0.01
    11   1    -0.13   0.08  -0.09    -0.05   0.02  -0.02    -0.01  -0.02   0.05
    12   1     0.16  -0.13   0.12     0.06  -0.05   0.03    -0.06   0.01  -0.06
    13   1    -0.04  -0.09  -0.01    -0.02  -0.04  -0.02    -0.03   0.00  -0.01
    14   1     0.14   0.16   0.00     0.07   0.06   0.02    -0.03  -0.02   0.03
    15   1     0.25   0.00   0.11     0.10  -0.01   0.04    -0.05   0.00  -0.03
    16   1    -0.05   0.02   0.05     0.04  -0.05   0.00     0.07  -0.17   0.04
    17   6    -0.03   0.01   0.02     0.03  -0.03   0.00     0.07  -0.11   0.01
    18   6    -0.05   0.01  -0.03     0.04   0.01  -0.01     0.09   0.01  -0.04
    19   6     0.01  -0.03   0.05     0.01  -0.04   0.01     0.04  -0.14   0.04
    20   1    -0.07  -0.08  -0.06     0.05   0.05   0.00     0.09   0.02  -0.02
    21   1    -0.08   0.03  -0.05     0.06   0.02  -0.01     0.11   0.03  -0.06
    22   1     0.02  -0.04   0.10     0.00  -0.08   0.02     0.02  -0.24   0.09
    23   1    -0.10   0.02   0.02     0.03   0.02   0.01    -0.20   0.14   0.22
    24   1    -0.02   0.05   0.05    -0.03   0.08  -0.05    -0.03   0.32   0.21
    25   6    -0.02  -0.01  -0.06     0.03   0.03  -0.01     0.08   0.07  -0.06
    26   6     0.03  -0.04   0.02     0.00  -0.02   0.01     0.03  -0.05   0.00
    27   7    -0.05   0.03   0.01    -0.01   0.05   0.00    -0.09   0.19   0.17
    28   6    -0.04  -0.03  -0.09     0.04   0.04   0.00     0.08   0.06  -0.04
    29   6     0.02  -0.04  -0.04     0.02   0.02   0.00     0.06   0.05  -0.06
    30   1     0.06  -0.07   0.04    -0.01  -0.03   0.01     0.01  -0.07   0.01
    31   1    -0.01  -0.01  -0.01     0.01  -0.02   0.03    -0.09   0.02  -0.07
    32   6    -0.03   0.01  -0.05     0.02   0.03   0.01     0.04   0.08   0.02
    33   1     0.04  -0.05  -0.06     0.01   0.03   0.00     0.05   0.11  -0.08
    34   1    -0.03  -0.04  -0.14     0.04   0.04   0.02     0.10   0.05  -0.05
    35   6    -0.03  -0.02  -0.01     0.01   0.00   0.03    -0.03  -0.05  -0.04
    36   8    -0.08  -0.02   0.00    -0.02   0.00   0.04    -0.10  -0.15  -0.12
    37   1    -0.06  -0.02  -0.01    -0.02   0.01   0.04    -0.02  -0.21  -0.10
    38   1    -0.03   0.06  -0.07     0.01   0.03   0.01     0.13   0.16  -0.02
    39   8    -0.01  -0.03   0.02     0.03  -0.02   0.02     0.05  -0.12   0.03
    40  29    -0.01  -0.06   0.01     0.02  -0.04  -0.01     0.00  -0.01  -0.01
    41  17    -0.04   0.02   0.04    -0.02   0.15   0.02    -0.03   0.01   0.01
    42   8     0.20  -0.01   0.08    -0.30  -0.08  -0.15     0.00   0.03   0.00
    43   8    -0.07   0.05  -0.08    -0.06  -0.04   0.00     0.06   0.06   0.02
    44   1    -0.03   0.03   0.00    -0.05   0.06   0.04    -0.12   0.19   0.19
    45   6     0.01  -0.02   0.00     0.04  -0.03   0.00    -0.02   0.02   0.00
    46   8    -0.04   0.02  -0.06     0.00   0.04   0.00     0.02  -0.05  -0.01
    47   8    -0.02  -0.16  -0.03     0.02  -0.13  -0.02    -0.01   0.10   0.01
    48   1    -0.03  -0.01  -0.04     0.03   0.05   0.01    -0.01  -0.07  -0.01
    49   7     0.01   0.04   0.00     0.02  -0.04  -0.02    -0.01   0.04   0.00
    50   1     0.00   0.06  -0.01     0.01  -0.08   0.00    -0.03   0.07  -0.03
    51   1    -0.05   0.08  -0.10    -0.04   0.00  -0.04     0.02   0.02   0.00
    52   1     0.08  -0.02   0.08     0.12  -0.01   0.03    -0.09   0.00  -0.01
    53   1     0.28  -0.03   0.09    -0.56  -0.02  -0.18     0.10  -0.01  -0.01
    54   1    -0.04  -0.06  -0.20    -0.06  -0.05   0.00     0.07   0.08   0.03
    55   1    -0.07   0.03  -0.04    -0.05  -0.01   0.03     0.05  -0.05  -0.08
    56   1     0.22   0.09   0.09    -0.35  -0.38  -0.13     0.02   0.15  -0.01
    57   1     0.04   0.05   0.03     0.04  -0.05  -0.03    -0.02   0.04   0.03
                     16                     17                     18
                      A                      A                      A
 Frequencies --    119.1833               133.3416               145.7255
 Red. masses --      6.2701                 5.8026                 5.4179
 Frc consts  --      0.0525                 0.0608                 0.0678
 IR Inten    --      1.6031                15.9868                11.0141
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.01   0.01     0.01   0.02   0.00     0.03   0.01   0.00
     2   6     0.03  -0.03   0.01     0.07  -0.06   0.11     0.00   0.01  -0.16
     3   6     0.01  -0.05   0.00     0.04  -0.10   0.09    -0.02  -0.01  -0.15
     4   6    -0.03  -0.05   0.00    -0.02  -0.09   0.09    -0.04   0.00  -0.16
     5   6    -0.05  -0.01  -0.01    -0.07  -0.01  -0.02    -0.01  -0.01   0.00
     6   6    -0.03   0.02   0.00    -0.07   0.05  -0.09     0.03   0.00   0.12
     7   6     0.01  -0.06  -0.01     0.02  -0.10  -0.02     0.01  -0.04  -0.04
     8   6     0.01  -0.04   0.00     0.07   0.00  -0.03    -0.05  -0.02   0.05
     9   1     0.01  -0.06  -0.04     0.00  -0.09  -0.09     0.01  -0.03  -0.07
    10   1     0.02  -0.09   0.00    -0.02  -0.16  -0.01     0.11  -0.07  -0.01
    11   1     0.06  -0.03   0.02     0.13  -0.07   0.16     0.00   0.02  -0.23
    12   1    -0.04   0.04  -0.01    -0.11   0.10  -0.21     0.07  -0.02   0.29
    13   1     0.03   0.03   0.01     0.03   0.06  -0.03     0.05   0.02   0.05
    14   1    -0.04  -0.07   0.00    -0.03  -0.13   0.15    -0.08   0.00  -0.24
    15   1    -0.08   0.00  -0.01    -0.13   0.00  -0.05    -0.03  -0.01   0.05
    16   1    -0.06   0.02   0.05    -0.04   0.03   0.00     0.02  -0.01   0.00
    17   6    -0.03   0.01   0.02    -0.04   0.02   0.01     0.02  -0.01   0.00
    18   6    -0.04   0.05  -0.06    -0.05  -0.01   0.02     0.02   0.02  -0.02
    19   6     0.01  -0.03   0.06    -0.04   0.04  -0.01     0.01  -0.03   0.01
    20   1    -0.05  -0.03  -0.09    -0.05  -0.01   0.00     0.03   0.01   0.00
    21   1    -0.08   0.07  -0.08    -0.06  -0.02   0.03     0.03   0.03  -0.03
    22   1     0.02  -0.07   0.13    -0.03   0.07  -0.02     0.00  -0.06   0.03
    23   1     0.01   0.06  -0.05    -0.02  -0.01  -0.03     0.03  -0.06   0.03
    24   1     0.03   0.04  -0.03    -0.02  -0.03  -0.02    -0.15   0.10  -0.16
    25   6    -0.02   0.03  -0.10    -0.04  -0.02   0.02     0.02   0.03  -0.02
    26   6     0.04  -0.03   0.01    -0.03   0.02   0.00     0.01  -0.02   0.01
    27   7     0.02   0.06  -0.05    -0.02  -0.03  -0.02    -0.10   0.03   0.01
    28   6    -0.03   0.03  -0.12    -0.04  -0.02   0.01     0.01   0.01   0.01
    29   6     0.02   0.00  -0.07    -0.04  -0.01   0.02     0.01   0.01  -0.01
    30   1     0.07  -0.07   0.04    -0.02   0.03  -0.01     0.00  -0.03   0.02
    31   1     0.04   0.17  -0.06     0.00  -0.07   0.04    -0.04  -0.12   0.10
    32   6    -0.01   0.08  -0.07    -0.02  -0.02  -0.01    -0.05  -0.01   0.02
    33   1     0.05  -0.01  -0.10    -0.04  -0.02   0.02     0.01   0.02  -0.01
    34   1    -0.04   0.03  -0.19    -0.05  -0.01   0.01     0.04  -0.01   0.03
    35   6     0.01   0.11  -0.03    -0.01  -0.04   0.02    -0.05  -0.04   0.06
    36   8     0.05   0.08  -0.10    -0.07  -0.02   0.07    -0.02   0.04   0.13
    37   1     0.05   0.03  -0.08    -0.08   0.01   0.06    -0.03   0.10   0.10
    38   1    -0.04   0.12  -0.08    -0.03  -0.03   0.00    -0.06   0.00   0.02
    39   8    -0.01   0.14   0.04     0.03  -0.07   0.02    -0.07  -0.02  -0.03
    40  29    -0.01   0.00   0.06     0.04  -0.05  -0.01    -0.04  -0.04   0.03
    41  17    -0.09  -0.07   0.11     0.01   0.04   0.01     0.16   0.06  -0.10
    42   8    -0.04   0.00   0.00     0.01  -0.02   0.00     0.00   0.01   0.00
    43   8     0.32  -0.01  -0.06    -0.03   0.39  -0.05     0.17   0.10  -0.06
    44   1     0.05   0.07  -0.07    -0.01  -0.03  -0.03    -0.22   0.07   0.15
    45   6     0.01  -0.04   0.00     0.07   0.00  -0.03    -0.05  -0.01   0.06
    46   8    -0.08   0.10   0.00     0.00   0.10  -0.05    -0.05   0.01   0.08
    47   8    -0.03  -0.19   0.00     0.03  -0.11  -0.03    -0.04  -0.02   0.05
    48   1    -0.05   0.14  -0.01     0.01   0.13  -0.06     0.00  -0.01   0.11
    49   7     0.01  -0.02   0.03     0.04   0.09  -0.02    -0.05  -0.01   0.07
    50   1     0.05  -0.03   0.06     0.05   0.17  -0.06    -0.06   0.01   0.05
    51   1     0.03  -0.04   0.00     0.15   0.01  -0.02    -0.04  -0.02   0.06
    52   1     0.14  -0.01   0.00     0.16   0.02  -0.04    -0.03  -0.01   0.06
    53   1    -0.19   0.06   0.01     0.00   0.00   0.01     0.06  -0.05  -0.05
    54   1     0.39   0.06  -0.02     0.15   0.14  -0.43     0.35  -0.01  -0.28
    55   1     0.32  -0.14  -0.09    -0.03   0.20   0.06     0.18  -0.06   0.08
    56   1    -0.08  -0.18   0.01    -0.01  -0.05  -0.04     0.00   0.08  -0.04
    57   1     0.02  -0.02   0.02    -0.01   0.10   0.06    -0.04   0.00   0.08
                     19                     20                     21
                      A                      A                      A
 Frequencies --    154.9514               162.6008               174.7679
 Red. masses --      6.1320                 5.5115                 7.0003
 Frc consts  --      0.0867                 0.0859                 0.1260
 IR Inten    --      3.0369                 6.4870                27.7939
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.02   0.00   0.00     0.01   0.00   0.01
     2   6    -0.01  -0.01  -0.06     0.05   0.00   0.12     0.04  -0.02   0.13
     3   6    -0.01  -0.03  -0.06     0.05   0.01   0.11     0.03  -0.01   0.10
     4   6    -0.04  -0.02  -0.07     0.07   0.00   0.13     0.05  -0.01   0.13
     5   6    -0.04  -0.01   0.00     0.04   0.01   0.00     0.02   0.00   0.01
     6   6    -0.01   0.00   0.05     0.01   0.02  -0.10    -0.01   0.02  -0.10
     7   6     0.00  -0.03  -0.02     0.02   0.02   0.01     0.00   0.01  -0.03
     8   6    -0.01  -0.02   0.00     0.04   0.01  -0.03     0.03   0.03  -0.06
     9   1    -0.01  -0.03  -0.03     0.02   0.02   0.00    -0.01   0.01  -0.05
    10   1     0.03  -0.04  -0.01    -0.04   0.00   0.00    -0.07  -0.01  -0.04
    11   1     0.01  -0.01  -0.10     0.05  -0.01   0.19     0.04  -0.03   0.20
    12   1     0.00   0.00   0.12    -0.02   0.03  -0.24    -0.05   0.04  -0.24
    13   1     0.02   0.02   0.02     0.00   0.00  -0.04     0.00   0.00  -0.02
    14   1    -0.06  -0.03  -0.10     0.09   0.00   0.19     0.07  -0.02   0.20
    15   1    -0.05  -0.01   0.02     0.05   0.01  -0.03     0.02   0.01  -0.02
    16   1     0.05  -0.03  -0.02    -0.05   0.04   0.01     0.05  -0.02  -0.02
    17   6     0.04  -0.02  -0.01    -0.05   0.03   0.01     0.05  -0.02  -0.01
    18   6     0.04  -0.03   0.01    -0.05   0.02  -0.01     0.05   0.00  -0.02
    19   6     0.03  -0.01  -0.02    -0.03   0.02   0.02     0.04  -0.03   0.00
    20   1     0.04  -0.01   0.03    -0.04   0.00  -0.02     0.04  -0.04   0.03
    21   1     0.06  -0.03   0.02    -0.06   0.02  -0.01     0.06   0.00  -0.02
    22   1     0.03   0.00  -0.04    -0.03   0.02   0.03     0.04  -0.04   0.00
    23   1    -0.03   0.03   0.03     0.07  -0.07  -0.02     0.06  -0.07   0.06
    24   1     0.10  -0.06   0.15    -0.14   0.08  -0.22    -0.08   0.04  -0.08
    25   6     0.03  -0.02   0.02    -0.04   0.01  -0.01     0.04   0.00  -0.01
    26   6     0.02   0.00  -0.01    -0.02   0.00   0.01     0.04  -0.02   0.00
    27   7     0.06  -0.02   0.04    -0.08   0.02  -0.04    -0.04   0.00   0.05
    28   6     0.03  -0.01   0.03    -0.04   0.00  -0.02     0.03  -0.02   0.02
    29   6     0.03  -0.01   0.01    -0.03   0.00  -0.01     0.04   0.00   0.00
    30   1     0.01   0.01  -0.02    -0.01  -0.01   0.02     0.03  -0.03   0.01
    31   1     0.00   0.09  -0.08    -0.02  -0.13   0.10    -0.04   0.08  -0.02
    32   6     0.04  -0.01   0.02    -0.05   0.00  -0.01    -0.02  -0.02   0.05
    33   1     0.02   0.00   0.02    -0.02  -0.01  -0.01     0.04  -0.01   0.00
    34   1     0.03  -0.01   0.03    -0.03   0.00  -0.03     0.05  -0.04   0.03
    35   6     0.02   0.02  -0.05    -0.03  -0.05   0.06    -0.03   0.02   0.01
    36   8     0.04  -0.05  -0.13    -0.05   0.03   0.16     0.02  -0.03  -0.07
    37   1     0.02  -0.12  -0.10    -0.03   0.12   0.11     0.02  -0.09  -0.05
    38   1     0.07  -0.02   0.02    -0.08   0.01  -0.01    -0.02  -0.01   0.04
    39   8     0.01   0.03   0.01     0.00  -0.06  -0.02    -0.08   0.06   0.05
    40  29     0.00  -0.03   0.02     0.00  -0.07  -0.03    -0.07   0.07   0.08
    41  17     0.06  -0.02   0.00     0.01   0.03  -0.02     0.18   0.01  -0.10
    42   8    -0.08   0.42   0.08    -0.04   0.29   0.04     0.02  -0.13  -0.02
    43   8    -0.17   0.01   0.03     0.15  -0.19  -0.04    -0.04  -0.08   0.00
    44   1     0.13  -0.05  -0.05    -0.21   0.07   0.11    -0.12   0.03   0.15
    45   6     0.01  -0.05   0.01     0.01   0.02  -0.04    -0.06  -0.02  -0.07
    46   8    -0.07   0.06   0.00     0.01  -0.02  -0.09    -0.18   0.04  -0.24
    47   8    -0.02  -0.19  -0.01    -0.01   0.08   0.00    -0.12  -0.12   0.00
    48   1    -0.01   0.07   0.02    -0.08  -0.01  -0.13    -0.36   0.10  -0.34
    49   7    -0.02   0.04   0.03     0.04  -0.03  -0.04     0.02   0.06   0.02
    50   1     0.00   0.08   0.02     0.03  -0.06  -0.03     0.10   0.06   0.06
    51   1     0.02  -0.01  -0.03     0.01   0.01  -0.02     0.05   0.03  -0.08
    52   1     0.12  -0.03   0.03    -0.05   0.01  -0.05     0.00  -0.01  -0.04
    53   1    -0.18   0.43   0.04    -0.03   0.21  -0.05    -0.01  -0.12  -0.02
    54   1    -0.28  -0.02   0.05     0.22  -0.10   0.03    -0.17   0.04   0.21
    55   1    -0.18   0.06  -0.08     0.16  -0.18   0.09    -0.04   0.03  -0.10
    56   1    -0.13   0.30   0.01    -0.07   0.30  -0.06     0.07  -0.09   0.11
    57   1    -0.06   0.05   0.07     0.07  -0.03  -0.05     0.02   0.06   0.02
                     22                     23                     24
                      A                      A                      A
 Frequencies --    188.5879               192.6180               200.4909
 Red. masses --      1.3290                 1.7831                 1.9404
 Frc consts  --      0.0278                 0.0390                 0.0460
 IR Inten    --     21.5799                39.7436                70.5037
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.01   0.00     0.05   0.02   0.00    -0.05  -0.02   0.01
     2   6    -0.02   0.00   0.00     0.06   0.00   0.03    -0.06  -0.01  -0.03
     3   6    -0.02   0.00   0.00     0.04  -0.01   0.02    -0.04   0.00  -0.02
     4   6    -0.01   0.00   0.00     0.05  -0.01   0.03    -0.05   0.01  -0.04
     5   6    -0.01   0.00   0.00     0.04   0.01   0.00    -0.04  -0.01   0.00
     6   6    -0.01  -0.01   0.01     0.04   0.03  -0.03    -0.04  -0.03   0.04
     7   6    -0.01   0.01   0.00     0.03  -0.02   0.00    -0.03   0.02   0.00
     8   6     0.00   0.01  -0.01     0.00  -0.01   0.03     0.01   0.01  -0.04
     9   1    -0.02   0.01   0.00     0.04  -0.02  -0.03    -0.05   0.01   0.03
    10   1    -0.02   0.02  -0.01     0.05  -0.05   0.01    -0.06   0.06  -0.02
    11   1    -0.03   0.00   0.00     0.08   0.00   0.04    -0.08   0.00  -0.05
    12   1    -0.01  -0.02   0.01     0.02   0.04  -0.08    -0.03  -0.04   0.09
    13   1    -0.02  -0.01   0.00     0.05   0.03  -0.01    -0.05  -0.02   0.01
    14   1    -0.01   0.01  -0.01     0.05  -0.01   0.05    -0.06   0.01  -0.06
    15   1     0.00   0.00   0.00     0.02   0.01   0.00    -0.03  -0.01   0.00
    16   1     0.00  -0.04   0.02     0.03  -0.03   0.00    -0.03   0.02   0.01
    17   6    -0.01  -0.02   0.01     0.02  -0.02   0.00    -0.02   0.01   0.01
    18   6     0.00   0.03  -0.01     0.03   0.01  -0.01    -0.03  -0.01   0.01
    19   6    -0.02  -0.03   0.02     0.01  -0.03   0.00    -0.01   0.02   0.00
    20   1     0.02   0.04  -0.01     0.03   0.03   0.01    -0.02  -0.01  -0.01
    21   1     0.00   0.04  -0.03     0.04   0.02  -0.01    -0.04  -0.01   0.01
    22   1    -0.03  -0.07   0.05     0.00  -0.06   0.01    -0.01   0.04  -0.01
    23   1    -0.38   0.26  -0.09    -0.14   0.07  -0.01     0.10  -0.03  -0.01
    24   1     0.21  -0.19   0.49     0.06  -0.06   0.17    -0.01   0.03  -0.10
    25   6     0.00   0.04  -0.01     0.02   0.02   0.00    -0.02  -0.01   0.00
    26   6    -0.02   0.02  -0.01     0.00   0.00   0.00    -0.01   0.00   0.00
    27   7     0.03  -0.03  -0.03     0.00  -0.02   0.01     0.02   0.02  -0.02
    28   6     0.01   0.02   0.00     0.02   0.01   0.02    -0.01   0.00  -0.02
    29   6    -0.01   0.05  -0.03     0.01   0.03  -0.01    -0.02  -0.02   0.01
    30   1    -0.02   0.02  -0.02    -0.01   0.00  -0.01     0.00   0.00   0.00
    31   1     0.05  -0.03   0.02    -0.02  -0.03  -0.01     0.03   0.02   0.01
    32   6     0.00   0.00  -0.02     0.00  -0.01   0.00     0.01   0.02  -0.01
    33   1    -0.01   0.08  -0.04     0.01   0.04  -0.01    -0.01  -0.03   0.01
    34   1     0.02   0.02   0.03     0.03   0.00   0.04    -0.03   0.02  -0.04
    35   6     0.01  -0.01   0.01    -0.01   0.00  -0.02     0.02   0.01   0.02
    36   8    -0.02   0.00   0.05     0.04   0.03  -0.01    -0.03  -0.02   0.02
    37   1    -0.03   0.02   0.04     0.02   0.05  -0.01    -0.01  -0.02   0.02
    38   1     0.00  -0.03  -0.01     0.01  -0.03   0.01     0.00   0.03  -0.01
    39   8     0.02  -0.01   0.03    -0.05   0.02  -0.06     0.06  -0.02   0.06
    40  29     0.00  -0.01   0.01    -0.03  -0.01  -0.01     0.04   0.01   0.02
    41  17     0.03   0.00   0.00    -0.05   0.01  -0.03     0.05   0.00   0.04
    42   8     0.00   0.00   0.00    -0.06  -0.03   0.02    -0.07  -0.03   0.01
    43   8     0.02  -0.01   0.00    -0.01   0.00   0.01     0.01  -0.04  -0.01
    44   1     0.34  -0.21  -0.45     0.09  -0.07  -0.12    -0.02   0.05   0.05
    45   6    -0.01   0.01  -0.02    -0.01  -0.01   0.03     0.02   0.00  -0.04
    46   8    -0.01   0.00  -0.04    -0.02   0.01   0.04     0.01   0.01  -0.06
    47   8    -0.01   0.02   0.00    -0.01  -0.03   0.02     0.01   0.00  -0.02
    48   1    -0.04   0.00  -0.05    -0.01   0.02   0.04     0.00   0.00  -0.06
    49   7     0.01  -0.01  -0.01    -0.02   0.02   0.03     0.02   0.01  -0.02
    50   1     0.01  -0.02   0.00    -0.03   0.07   0.00     0.02   0.03  -0.03
    51   1    -0.01   0.00  -0.01     0.02   0.00   0.04     0.02   0.01  -0.05
    52   1    -0.02   0.00  -0.02     0.00  -0.01   0.04     0.03   0.01  -0.04
    53   1    -0.07  -0.02  -0.06     0.60   0.01   0.33     0.61   0.01   0.34
    54   1     0.06  -0.07  -0.08    -0.02  -0.10  -0.10     0.00   0.06   0.10
    55   1     0.02  -0.04   0.05    -0.01  -0.01   0.01     0.01  -0.01  -0.01
    56   1     0.02  -0.02   0.06    -0.15   0.29  -0.44    -0.18   0.27  -0.49
    57   1     0.02  -0.01  -0.01    -0.03   0.03   0.07     0.02   0.02  -0.01
                     25                     26                     27
                      A                      A                      A
 Frequencies --    208.2841               229.2137               237.3718
 Red. masses --      1.2544                 4.4341                 3.7018
 Frc consts  --      0.0321                 0.1373                 0.1229
 IR Inten    --    197.1088                24.6699                20.9731
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.01   0.00     0.02   0.01   0.00     0.00  -0.01   0.00
     2   6     0.01   0.00   0.00     0.03  -0.01  -0.02    -0.02   0.04   0.02
     3   6     0.01   0.00   0.00     0.01  -0.03  -0.02     0.00   0.06   0.03
     4   6     0.01   0.00   0.00     0.00  -0.03  -0.01     0.03   0.06   0.02
     5   6     0.01   0.00   0.00    -0.01   0.00   0.00     0.05   0.01   0.00
     6   6     0.01   0.01   0.00     0.00   0.02   0.01     0.04  -0.01  -0.01
     7   6     0.01  -0.01   0.01     0.01  -0.01   0.00     0.01   0.01   0.05
     8   6     0.00  -0.01   0.01     0.02   0.01  -0.01    -0.01  -0.15  -0.03
     9   1     0.01  -0.01   0.01    -0.02  -0.02   0.01     0.09   0.01   0.16
    10   1     0.01   0.00   0.01     0.02   0.01   0.00    -0.05   0.10   0.01
    11   1     0.02   0.00   0.00     0.05  -0.01  -0.03    -0.05   0.04   0.03
    12   1     0.01   0.01   0.00     0.00   0.03   0.02     0.04  -0.03  -0.03
    13   1     0.01   0.01   0.00     0.03   0.03   0.00    -0.03  -0.04  -0.01
    14   1     0.01  -0.01   0.00    -0.01  -0.04  -0.02     0.05   0.08   0.01
    15   1     0.00   0.00   0.00    -0.03   0.00   0.01     0.09   0.01  -0.01
    16   1     0.00  -0.01   0.00    -0.01  -0.01   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00    -0.01   0.00   0.01     0.00   0.00   0.00
    18   6     0.00   0.01   0.00    -0.01  -0.01   0.01     0.00  -0.01   0.00
    19   6     0.00  -0.01   0.00    -0.01   0.01   0.00     0.01   0.00   0.00
    20   1     0.01   0.00   0.00     0.00   0.01   0.00     0.01  -0.01   0.01
    21   1     0.00   0.01  -0.01    -0.01  -0.01   0.01     0.00  -0.01   0.00
    22   1     0.00  -0.02   0.01    -0.01   0.02  -0.01     0.01   0.00   0.00
    23   1    -0.09   0.04  -0.01    -0.18   0.06   0.00    -0.03   0.01   0.00
    24   1     0.01  -0.02   0.08    -0.05   0.05   0.07    -0.01   0.00   0.01
    25   6     0.00   0.01   0.00     0.00  -0.01   0.01     0.00  -0.01   0.00
    26   6     0.00   0.00   0.00    -0.01   0.01   0.00     0.01   0.00   0.00
    27   7    -0.02  -0.01   0.00    -0.09   0.01   0.00    -0.02   0.00   0.01
    28   6     0.00   0.00   0.01     0.00  -0.01   0.01     0.00  -0.01   0.01
    29   6     0.00   0.01  -0.01    -0.01  -0.01   0.01     0.00  -0.01   0.00
    30   1     0.00   0.00   0.00    -0.01   0.01  -0.01     0.01   0.00   0.00
    31   1     0.00  -0.03   0.02     0.02  -0.10   0.04     0.01   0.04   0.00
    32   6    -0.01  -0.01   0.01    -0.02  -0.03   0.00    -0.01   0.00   0.01
    33   1     0.00   0.01  -0.01    -0.01   0.00   0.01     0.01  -0.01   0.00
    34   1     0.01  -0.01   0.02     0.01  -0.01   0.03     0.00  -0.01   0.01
    35   6    -0.01  -0.02   0.02    -0.01  -0.08   0.03     0.00   0.01   0.02
    36   8    -0.02  -0.01   0.04    -0.10  -0.07   0.08    -0.03  -0.03  -0.01
    37   1    -0.03   0.00   0.03    -0.07  -0.05   0.07    -0.06  -0.07   0.01
    38   1    -0.01  -0.02   0.01    -0.01  -0.04   0.00    -0.02   0.00   0.01
    39   8     0.00  -0.02   0.01     0.02  -0.09   0.04     0.00   0.01   0.05
    40  29     0.00   0.01  -0.01     0.00   0.14  -0.03    -0.02   0.07   0.01
    41  17    -0.01   0.00  -0.01    -0.02  -0.02  -0.04     0.00  -0.03  -0.05
    42   8     0.00   0.00   0.00     0.00   0.00  -0.02    -0.04   0.06   0.01
    43   8     0.00   0.00  -0.09     0.04  -0.12   0.04     0.02   0.15   0.03
    44   1     0.02  -0.04  -0.07    -0.09  -0.04  -0.05    -0.02  -0.01  -0.01
    45   6     0.01  -0.01   0.01     0.07  -0.04   0.01     0.02  -0.06  -0.04
    46   8     0.01   0.00   0.03     0.05   0.03   0.07     0.01  -0.01   0.03
    47   8     0.01  -0.04   0.00     0.06  -0.19  -0.06     0.00  -0.02   0.00
    48   1     0.05   0.00   0.04     0.24  -0.03   0.17    -0.05   0.13  -0.06
    49   7    -0.01   0.01  -0.01    -0.02   0.12  -0.01     0.03  -0.29  -0.10
    50   1     0.00  -0.01   0.00     0.00   0.17  -0.03     0.05  -0.51   0.04
    51   1     0.01  -0.01   0.00     0.09   0.02  -0.06    -0.13  -0.16  -0.01
    52   1     0.03  -0.01   0.01     0.17  -0.03   0.05     0.02  -0.05  -0.13
    53   1     0.01   0.02   0.03    -0.01   0.18   0.21     0.16   0.10   0.14
    54   1    -0.05   0.66   0.69     0.11  -0.42  -0.33     0.16   0.04  -0.16
    55   1     0.00   0.14  -0.09     0.05  -0.21   0.11     0.02   0.01   0.09
    56   1     0.01   0.02   0.03     0.12   0.06   0.31    -0.02   0.19  -0.02
    57   1    -0.03   0.00  -0.04    -0.08   0.13   0.02     0.06  -0.34  -0.33
                     28                     29                     30
                      A                      A                      A
 Frequencies --    256.6769               261.6902               281.1629
 Red. masses --      5.4359                 3.3911                 1.2611
 Frc consts  --      0.2110                 0.1368                 0.0587
 IR Inten    --     29.8768                34.7507               295.4071
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.04   0.01   0.00     0.01   0.01   0.00     0.00   0.00   0.00
     2   6     0.04   0.01   0.02     0.02   0.00   0.00     0.00   0.00   0.00
     3   6     0.02   0.00   0.00     0.01   0.00  -0.01     0.00   0.00   0.00
     4   6     0.03  -0.01   0.02     0.01   0.00   0.00     0.00   0.00   0.00
     5   6     0.03   0.00   0.01     0.01   0.00   0.00     0.00   0.00   0.00
     6   6     0.03   0.02  -0.03     0.01   0.01  -0.01     0.00   0.00  -0.01
     7   6     0.01  -0.02  -0.02     0.00   0.00  -0.01     0.00   0.00  -0.01
     8   6    -0.05   0.01   0.05    -0.01   0.01   0.01     0.00   0.00  -0.01
     9   1     0.02  -0.01  -0.08     0.00   0.00  -0.03     0.00   0.00  -0.01
    10   1     0.05  -0.09   0.01     0.01  -0.03   0.00     0.00   0.00  -0.01
    11   1     0.06   0.00   0.03     0.02   0.00   0.01     0.01   0.00   0.01
    12   1     0.02   0.03  -0.07     0.00   0.01  -0.02     0.00   0.00  -0.01
    13   1     0.04   0.01   0.00     0.01   0.01   0.00     0.00   0.00   0.00
    14   1     0.04  -0.01   0.04     0.01  -0.01   0.01     0.01   0.00   0.01
    15   1     0.02   0.00   0.01     0.00   0.00   0.01     0.00   0.00   0.01
    16   1    -0.03   0.02   0.02    -0.04   0.04   0.00     0.00   0.00   0.00
    17   6    -0.01  -0.02   0.02    -0.04   0.06  -0.01     0.00   0.00   0.00
    18   6    -0.04  -0.13   0.07    -0.02   0.14  -0.09     0.00   0.00   0.00
    19   6     0.03   0.11  -0.07    -0.05  -0.08   0.10     0.00   0.00   0.00
    20   1     0.05   0.07  -0.05    -0.06  -0.14   0.05     0.00  -0.01   0.01
    21   1    -0.08  -0.17   0.09    -0.02   0.16  -0.10     0.00   0.00   0.00
    22   1     0.06   0.26  -0.17    -0.07  -0.23   0.22     0.00   0.00   0.00
    23   1     0.09   0.20  -0.11     0.44  -0.28   0.05     0.01   0.01  -0.01
    24   1     0.16   0.03   0.02     0.00  -0.23  -0.22     0.00  -0.01   0.00
    25   6    -0.02  -0.11   0.03    -0.02   0.10  -0.07     0.00   0.00   0.00
    26   6     0.03  -0.01  -0.01    -0.03   0.00   0.02     0.00   0.00   0.00
    27   7     0.14   0.12  -0.08     0.14  -0.13   0.04     0.01   0.00   0.00
    28   6     0.02   0.07  -0.05    -0.03  -0.05   0.01     0.00   0.00   0.00
    29   6     0.00  -0.14   0.06    -0.02   0.13  -0.09     0.00   0.00   0.00
    30   1     0.07   0.02  -0.03    -0.03  -0.05   0.06     0.00   0.00   0.00
    31   1     0.10   0.17   0.01    -0.02   0.13   0.03     0.00   0.02   0.01
    32   6     0.09   0.14  -0.03    -0.01  -0.01   0.08     0.00   0.01   0.01
    33   1     0.01  -0.20   0.07    -0.01   0.17  -0.12     0.00   0.00   0.00
    34   1    -0.09   0.17  -0.06     0.02  -0.10  -0.07     0.00   0.00   0.00
    35   6     0.07   0.09   0.05     0.02   0.04   0.08     0.00   0.01   0.02
    36   8    -0.12  -0.03   0.00    -0.01  -0.06  -0.02    -0.02  -0.01   0.00
    37   1    -0.08  -0.11   0.03     0.05  -0.15   0.01    -0.02  -0.03   0.01
    38   1     0.05   0.15  -0.04    -0.08   0.00   0.08    -0.01   0.00   0.01
    39   8     0.16   0.00   0.19     0.07  -0.01   0.13     0.01   0.00   0.03
    40  29    -0.04  -0.04  -0.01    -0.01  -0.02  -0.02     0.00   0.02   0.00
    41  17    -0.03   0.01  -0.13    -0.01   0.01  -0.06    -0.01  -0.01  -0.02
    42   8    -0.01  -0.02  -0.02     0.00   0.00  -0.02     0.02   0.02   0.10
    43   8     0.02  -0.02  -0.01    -0.01   0.00   0.01     0.00  -0.01   0.00
    44   1     0.24   0.08  -0.20     0.11   0.01   0.23     0.01  -0.01  -0.01
    45   6    -0.08   0.00   0.06     0.00   0.01   0.01     0.01  -0.01   0.00
    46   8    -0.07  -0.02   0.07     0.01   0.00   0.04     0.01   0.01   0.01
    47   8    -0.06   0.01   0.02     0.00   0.00  -0.01     0.00  -0.02  -0.01
    48   1    -0.08  -0.01   0.06     0.10  -0.06   0.10     0.10  -0.06   0.08
    49   7    -0.06   0.02   0.03    -0.02   0.02  -0.01    -0.01   0.01  -0.01
    50   1    -0.11   0.06  -0.02    -0.05   0.04  -0.04    -0.01   0.01  -0.02
    51   1    -0.04   0.01   0.06     0.00   0.01   0.01     0.00   0.00  -0.01
    52   1    -0.09  -0.01   0.08    -0.01   0.00   0.02     0.02   0.00   0.00
    53   1     0.03   0.11   0.15     0.03   0.10   0.12    -0.10  -0.47  -0.56
    54   1     0.08   0.06   0.04    -0.03  -0.04  -0.01     0.01  -0.02  -0.02
    55   1     0.02  -0.10  -0.01    -0.02  -0.04  -0.06     0.00  -0.02   0.00
    56   1     0.06   0.02   0.15     0.04   0.02   0.10    -0.25  -0.14  -0.58
    57   1    -0.07   0.03   0.06    -0.03   0.03   0.01    -0.01   0.01  -0.01
                     31                     32                     33
                      A                      A                      A
 Frequencies --    294.3345               304.8414               316.1479
 Red. masses --      1.7503                 4.1018                 1.9300
 Frc consts  --      0.0893                 0.2246                 0.1137
 IR Inten    --     44.0607                 5.5309               200.9488
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.01  -0.01     0.01  -0.01   0.02     0.01   0.00   0.01
     2   6     0.00  -0.01  -0.04     0.00   0.03   0.06     0.00   0.02   0.02
     3   6     0.01  -0.02   0.02    -0.03   0.06  -0.03    -0.01   0.03  -0.01
     4   6    -0.01  -0.01  -0.03     0.03   0.04   0.05     0.01   0.02   0.01
     5   6    -0.02   0.00  -0.02     0.05   0.00   0.04     0.02   0.00   0.01
     6   6     0.00   0.00   0.04     0.02   0.00  -0.07     0.01  -0.01  -0.03
     7   6     0.02   0.00   0.10    -0.02  -0.02  -0.14    -0.01  -0.01  -0.06
     8   6     0.04  -0.02   0.04    -0.10  -0.02  -0.02    -0.03  -0.01  -0.03
     9   1     0.00  -0.01   0.19     0.06  -0.01  -0.30     0.03   0.00  -0.12
    10   1     0.01   0.10   0.07     0.00  -0.21  -0.09    -0.01  -0.08  -0.04
    11   1     0.00   0.00  -0.08    -0.01   0.02   0.12    -0.01   0.02   0.03
    12   1     0.02   0.00   0.12    -0.01   0.00  -0.20     0.00   0.00  -0.07
    13   1     0.01   0.02  -0.03    -0.01  -0.04   0.04     0.00  -0.02   0.01
    14   1    -0.03  -0.02  -0.06     0.06   0.06   0.08     0.02   0.03   0.02
    15   1    -0.04   0.01  -0.04     0.09  -0.01   0.06     0.04  -0.01   0.02
    16   1     0.00   0.00  -0.01     0.03  -0.02  -0.03    -0.02   0.02   0.02
    17   6    -0.01   0.01   0.00     0.00   0.01   0.00    -0.01   0.00   0.00
    18   6     0.00   0.02   0.01     0.02   0.04   0.04    -0.02  -0.01  -0.02
    19   6    -0.03   0.00   0.00    -0.05   0.00  -0.01     0.02   0.00   0.01
    20   1    -0.05   0.02  -0.03    -0.14   0.05  -0.09     0.07  -0.02   0.05
    21   1     0.01   0.02   0.01     0.05   0.03   0.05    -0.03  -0.01  -0.03
    22   1    -0.03  -0.02   0.00    -0.07  -0.02  -0.03     0.02   0.00   0.03
    23   1     0.08  -0.08   0.04     0.18  -0.20   0.12    -0.05   0.08  -0.05
    24   1     0.03   0.02  -0.04     0.09   0.04  -0.06    -0.04  -0.02   0.01
    25   6     0.00   0.02   0.01     0.02   0.05   0.04    -0.01  -0.02  -0.02
    26   6    -0.03   0.01   0.01    -0.07   0.02   0.02     0.03  -0.01  -0.01
    27   7     0.05   0.00   0.01     0.12   0.00   0.04    -0.04   0.00  -0.02
    28   6     0.00   0.01  -0.03    -0.01   0.02  -0.09     0.00  -0.01   0.04
    29   6    -0.02   0.03   0.01    -0.04   0.05   0.05     0.01  -0.02  -0.03
    30   1    -0.04   0.00   0.01    -0.10   0.01   0.02     0.05  -0.01  -0.01
    31   1     0.05  -0.08  -0.02     0.14  -0.19  -0.05    -0.06   0.07   0.03
    32   6     0.04  -0.01  -0.05     0.09  -0.01  -0.15    -0.03   0.00   0.07
    33   1    -0.03   0.04   0.02    -0.07   0.09   0.08     0.03  -0.03  -0.05
    34   1     0.00   0.00  -0.05     0.01   0.00  -0.15    -0.01   0.00   0.07
    35   6     0.03  -0.04  -0.03     0.07  -0.10  -0.10    -0.02   0.03   0.05
    36   8     0.00  -0.01   0.03    -0.01   0.00   0.05     0.00  -0.01  -0.01
    37   1     0.03   0.05   0.00     0.04   0.13  -0.02    -0.02  -0.07   0.02
    38   1     0.07   0.01  -0.06     0.18   0.05  -0.18    -0.07  -0.02   0.09
    39   8     0.03  -0.05  -0.03     0.04  -0.09  -0.08     0.00   0.02   0.03
    40  29     0.01   0.02   0.00     0.00   0.03   0.00     0.01   0.00  -0.03
    41  17    -0.04   0.00  -0.04     0.06  -0.01   0.08     0.04   0.00   0.05
    42   8     0.00   0.00   0.02    -0.01  -0.01   0.01     0.02   0.00  -0.01
    43   8     0.00  -0.01   0.00    -0.01   0.01  -0.01     0.00   0.00   0.00
    44   1     0.04   0.05   0.08     0.13   0.14   0.20    -0.05  -0.06  -0.08
    45   6     0.01  -0.03   0.03    -0.11  -0.03  -0.01    -0.03  -0.03  -0.01
    46   8    -0.04  -0.02  -0.03    -0.08  -0.02   0.09     0.03  -0.04   0.12
    47   8     0.00  -0.01   0.05    -0.06  -0.05  -0.07     0.01   0.01  -0.06
    48   1    -0.60   0.43  -0.46     0.01   0.00   0.12    -0.54   0.56  -0.38
    49   7     0.02   0.02   0.03    -0.08  -0.03   0.03    -0.04   0.03  -0.01
    50   1     0.02   0.04   0.02    -0.07  -0.04   0.04    -0.04   0.08  -0.04
    51   1     0.06  -0.02   0.03    -0.11  -0.02  -0.02    -0.01  -0.01  -0.05
    52   1    -0.01  -0.03   0.02    -0.10  -0.03   0.01    -0.06  -0.04  -0.02
    53   1    -0.03  -0.10  -0.13     0.00  -0.08  -0.08    -0.02   0.06   0.05
    54   1     0.02   0.02   0.01     0.14   0.10   0.02    -0.03  -0.03  -0.01
    55   1     0.00  -0.01   0.02     0.00  -0.07   0.11     0.00  -0.01  -0.04
    56   1    -0.01   0.02  -0.03     0.03   0.09   0.05    -0.05  -0.14  -0.11
    57   1    -0.01   0.02   0.04    -0.08  -0.03   0.00    -0.06   0.04   0.04
                     34                     35                     36
                      A                      A                      A
 Frequencies --    324.1477               353.2288               358.3836
 Red. masses --      4.5280                 1.3836                 3.2928
 Frc consts  --      0.2803                 0.1017                 0.2492
 IR Inten    --     46.0354                35.3005                 6.6106
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.06   0.05  -0.01
     2   6     0.00   0.00   0.01     0.00   0.00   0.00     0.10  -0.07  -0.02
     3   6    -0.01   0.01  -0.01     0.00   0.00   0.00     0.05  -0.13  -0.03
     4   6     0.00   0.01   0.01     0.00   0.00   0.00     0.04  -0.12  -0.03
     5   6     0.01   0.00   0.01     0.00   0.00   0.00    -0.01   0.00   0.03
     6   6     0.00   0.00  -0.01     0.00   0.00   0.00     0.01   0.08   0.00
     7   6     0.00  -0.01  -0.03     0.00  -0.01   0.00    -0.05   0.11   0.13
     8   6    -0.02   0.00   0.01    -0.02   0.03   0.04    -0.07   0.03   0.03
     9   1     0.01   0.00  -0.07     0.00   0.00  -0.06    -0.23   0.08   0.46
    10   1     0.01  -0.06  -0.01     0.03  -0.07   0.02     0.01   0.48   0.05
    11   1    -0.01   0.00   0.02     0.00   0.00   0.00     0.21  -0.09  -0.02
    12   1     0.00   0.00  -0.03     0.00   0.00   0.00     0.00   0.11  -0.02
    13   1     0.00  -0.01   0.01     0.00   0.00   0.01     0.11   0.12  -0.01
    14   1     0.01   0.01   0.01     0.00   0.00   0.01     0.00  -0.18  -0.02
    15   1     0.02   0.00   0.01     0.00   0.00   0.00    -0.10   0.00   0.08
    16   1    -0.12   0.07   0.05     0.02  -0.02  -0.01    -0.04   0.04   0.02
    17   6    -0.10   0.05   0.03     0.01  -0.01   0.00    -0.02   0.02   0.01
    18   6    -0.11   0.04  -0.04     0.02   0.01   0.01    -0.04  -0.01  -0.03
    19   6    -0.07   0.01   0.07    -0.01  -0.01  -0.01     0.00   0.01   0.02
    20   1     0.13   0.04   0.00    -0.08  -0.07   0.00     0.13   0.08   0.01
    21   1    -0.19   0.07  -0.07     0.03   0.02   0.01    -0.07  -0.01  -0.03
    22   1    -0.06  -0.01   0.14    -0.01  -0.02  -0.01     0.01   0.01   0.04
    23   1    -0.26   0.24  -0.09    -0.07   0.00   0.00     0.08   0.02  -0.02
    24   1    -0.06   0.33  -0.02    -0.02   0.03   0.01     0.02  -0.02  -0.03
    25   6    -0.05  -0.04  -0.06     0.01   0.01   0.02    -0.02  -0.02  -0.03
    26   6    -0.03   0.02  -0.02    -0.01   0.01   0.00     0.02  -0.01   0.00
    27   7    -0.12   0.12  -0.05    -0.04   0.00   0.00     0.04   0.01   0.00
    28   6     0.04   0.01   0.02    -0.01  -0.03  -0.01     0.03   0.04   0.04
    29   6    -0.05   0.00  -0.08     0.00   0.02   0.02     0.00  -0.02  -0.04
    30   1     0.04   0.02  -0.01    -0.03   0.01   0.00     0.05  -0.01   0.00
    31   1     0.18  -0.10   0.04     0.03   0.00   0.00    -0.04  -0.02   0.02
    32   6     0.09  -0.04   0.01    -0.01  -0.02  -0.01     0.02   0.02   0.04
    33   1    -0.04   0.02  -0.12    -0.01   0.03   0.03     0.02  -0.03  -0.07
    34   1    -0.03   0.07   0.08     0.01  -0.06  -0.08    -0.02   0.08   0.14
    35   6     0.14  -0.10   0.04     0.01  -0.01   0.00     0.00  -0.01   0.01
    36   8     0.32  -0.06   0.01    -0.01  -0.01   0.00     0.00  -0.02   0.01
    37   1     0.17  -0.09   0.05    -0.05  -0.02   0.02     0.01  -0.03   0.01
    38   1     0.11  -0.06   0.01    -0.01  -0.01  -0.02     0.02   0.00   0.04
    39   8     0.08  -0.05   0.06     0.02   0.00   0.01     0.01  -0.03  -0.03
    40  29     0.01   0.00   0.01     0.02   0.01   0.00    -0.02   0.02  -0.06
    41  17    -0.01   0.00  -0.04    -0.01   0.00  -0.01     0.06   0.00   0.09
    42   8    -0.01   0.00   0.01     0.07   0.03  -0.04     0.01   0.00   0.00
    43   8    -0.03   0.02   0.01     0.00   0.00   0.00     0.00   0.01   0.00
    44   1    -0.33  -0.04  -0.10    -0.06  -0.02   0.00     0.04   0.01  -0.01
    45   6    -0.03   0.00   0.01    -0.03   0.02   0.04    -0.06   0.01   0.03
    46   8    -0.04   0.00   0.01    -0.05  -0.01  -0.03    -0.08   0.00  -0.03
    47   8    -0.02  -0.02   0.00    -0.01   0.00   0.01    -0.03   0.01  -0.03
    48   1     0.04  -0.08   0.07    -0.04  -0.10   0.01     0.02  -0.15   0.08
    49   7    -0.01  -0.01   0.02    -0.01  -0.02   0.02    -0.06  -0.05  -0.03
    50   1    -0.02  -0.01   0.01    -0.03  -0.08   0.04    -0.11  -0.12  -0.02
    51   1    -0.03   0.00   0.02    -0.05   0.02   0.08    -0.13   0.02   0.02
    52   1    -0.03   0.00   0.03    -0.04   0.01   0.08    -0.06   0.01   0.06
    53   1     0.01  -0.07  -0.07    -0.08   0.38   0.34     0.00   0.02   0.02
    54   1    -0.19  -0.06   0.01     0.03   0.01   0.00     0.04   0.02  -0.01
    55   1    -0.04   0.19  -0.05     0.00   0.00   0.04     0.00  -0.02   0.03
    56   1     0.01   0.08   0.03    -0.20  -0.63  -0.42    -0.03  -0.06  -0.07
    57   1     0.01  -0.01   0.02     0.02  -0.03  -0.03    -0.02  -0.06  -0.10
                     37                     38                     39
                      A                      A                      A
 Frequencies --    366.7464               370.0310               378.2702
 Red. masses --      2.9273                 2.9684                 2.5651
 Frc consts  --      0.2320                 0.2395                 0.2163
 IR Inten    --     32.5069                 6.8863                15.3416
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.03  -0.05     0.07  -0.03   0.19     0.01  -0.01   0.02
     2   6     0.05  -0.05   0.05    -0.03   0.02  -0.19     0.02  -0.04   0.01
     3   6     0.02  -0.06  -0.04     0.01  -0.01  -0.01     0.00  -0.02  -0.08
     4   6     0.00  -0.05  -0.07     0.05  -0.06   0.19    -0.03  -0.04  -0.01
     5   6     0.01  -0.01   0.09    -0.05   0.03  -0.18    -0.03  -0.02   0.06
     6   6    -0.01   0.04  -0.01     0.00   0.01  -0.01    -0.04   0.00  -0.04
     7   6    -0.04   0.08   0.02    -0.01   0.03   0.01    -0.02   0.06  -0.09
     8   6     0.00   0.01  -0.07    -0.01   0.03  -0.01    -0.05   0.20   0.06
     9   1    -0.13   0.06   0.24    -0.06   0.03   0.04    -0.11   0.07  -0.28
    10   1    -0.04   0.32  -0.04    -0.01   0.08  -0.01     0.11  -0.11  -0.01
    11   1     0.12  -0.07   0.13    -0.07   0.06  -0.42     0.04  -0.05   0.05
    12   1    -0.03   0.06  -0.07    -0.01   0.02  -0.02    -0.08   0.04  -0.15
    13   1     0.02   0.07  -0.10     0.13  -0.06   0.41     0.04   0.01   0.06
    14   1    -0.04  -0.07  -0.13     0.11  -0.11   0.43    -0.04  -0.07   0.00
    15   1    -0.02  -0.03   0.19    -0.12   0.06  -0.37    -0.02  -0.04   0.13
    16   1     0.07  -0.08  -0.04     0.03  -0.03  -0.01     0.00   0.00   0.00
    17   6     0.04  -0.03  -0.01     0.01  -0.01   0.00     0.01   0.00   0.00
    18   6     0.07   0.03   0.06     0.02   0.01   0.02     0.00   0.00   0.00
    19   6    -0.02  -0.01  -0.03    -0.01   0.00  -0.01     0.01   0.00   0.00
    20   1    -0.31  -0.22  -0.03    -0.11  -0.09  -0.01    -0.01  -0.01   0.01
    21   1     0.12   0.03   0.06     0.04   0.01   0.02     0.01   0.00   0.00
    22   1    -0.04  -0.02  -0.08    -0.01  -0.01  -0.03     0.01   0.00   0.00
    23   1    -0.17   0.01   0.00    -0.06   0.01   0.00    -0.01  -0.01   0.00
    24   1    -0.02   0.09   0.04    -0.01   0.03   0.01    -0.01  -0.02   0.01
    25   6     0.04   0.05   0.07     0.02   0.02   0.02     0.00   0.00   0.00
    26   6    -0.05   0.02   0.00    -0.02   0.01   0.00     0.00   0.00   0.00
    27   7    -0.07   0.01  -0.02    -0.02   0.01  -0.01    -0.01  -0.01   0.00
    28   6    -0.05  -0.08  -0.10    -0.02  -0.03  -0.04    -0.01  -0.01   0.01
    29   6     0.00   0.04   0.08     0.00   0.01   0.03     0.00   0.00   0.00
    30   1    -0.11   0.02  -0.01    -0.04   0.01   0.00     0.00   0.00   0.00
    31   1     0.13   0.05  -0.02     0.05   0.02   0.00    -0.02   0.01   0.00
    32   6    -0.01  -0.03  -0.08     0.00  -0.01  -0.02    -0.01   0.00   0.01
    33   1    -0.05   0.06   0.14    -0.02   0.02   0.05     0.01   0.00   0.00
    34   1     0.02  -0.17  -0.37     0.01  -0.06  -0.14     0.00  -0.01   0.00
    35   6     0.04   0.01   0.00     0.01   0.01   0.00    -0.01   0.01   0.00
    36   8     0.06   0.01  -0.02     0.02   0.00  -0.01    -0.02   0.01   0.00
    37   1    -0.02  -0.01   0.01    -0.01  -0.01   0.01    -0.05   0.00   0.01
    38   1    -0.02   0.03  -0.10    -0.01   0.01  -0.03    -0.02   0.00   0.01
    39   8     0.01   0.05   0.11     0.01   0.02   0.04     0.00   0.01   0.00
    40  29    -0.04  -0.03   0.02    -0.02  -0.01   0.00     0.02   0.01   0.01
    41  17     0.01   0.00  -0.01     0.01   0.00   0.01    -0.02   0.00  -0.02
    42   8     0.00   0.00   0.00    -0.01   0.00   0.00    -0.03   0.00   0.02
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01   0.01
    44   1    -0.09  -0.01  -0.03    -0.03  -0.01  -0.01     0.00  -0.01   0.00
    45   6     0.01  -0.01  -0.05     0.00   0.01   0.00     0.01   0.10   0.11
    46   8     0.08  -0.01   0.07     0.03  -0.01   0.02     0.05  -0.06  -0.03
    47   8     0.00   0.03  -0.03     0.00   0.00  -0.02     0.03  -0.08   0.00
    48   1     0.00   0.18  -0.04    -0.01   0.03  -0.01    -0.27  -0.01  -0.18
    49   7     0.00   0.02  -0.04     0.00  -0.01  -0.03     0.04  -0.08  -0.02
    50   1     0.02   0.04  -0.04    -0.01  -0.04  -0.02    -0.05  -0.33   0.07
    51   1    -0.01   0.01  -0.14    -0.03   0.03  -0.01    -0.18   0.19   0.16
    52   1     0.00  -0.01  -0.09     0.00   0.01   0.01     0.01   0.07   0.32
    53   1     0.00   0.00   0.00     0.01  -0.03  -0.03     0.07  -0.14  -0.11
    54   1    -0.04  -0.02   0.00    -0.01  -0.01   0.00    -0.09  -0.05   0.00
    55   1     0.00   0.04   0.01     0.00   0.03   0.01     0.01   0.13  -0.01
    56   1     0.01   0.01   0.02     0.02   0.06   0.04     0.06   0.26   0.12
    57   1     0.01   0.02  -0.02     0.02  -0.01  -0.04     0.22  -0.11  -0.20
                     40                     41                     42
                      A                      A                      A
 Frequencies --    390.0706               403.6087               408.4430
 Red. masses --      2.7199                 1.6920                 2.0767
 Frc consts  --      0.2438                 0.1624                 0.2041
 IR Inten    --      9.2580                32.2151               144.1631
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.01   0.07     0.00  -0.01   0.04     0.01   0.00   0.05
     2   6     0.00  -0.03  -0.02    -0.01  -0.01  -0.01     0.00   0.00  -0.01
     3   6     0.00  -0.02  -0.09    -0.01   0.00  -0.05    -0.01   0.00  -0.05
     4   6     0.00  -0.03   0.02     0.01  -0.01   0.01     0.01  -0.01   0.00
     5   6    -0.01  -0.01   0.05     0.01   0.00   0.03     0.01   0.00   0.04
     6   6    -0.05   0.02  -0.05    -0.02   0.01  -0.04    -0.01   0.02  -0.04
     7   6    -0.02   0.08  -0.04     0.00   0.02   0.00    -0.01   0.02   0.01
     8   6     0.01   0.01  -0.09    -0.01  -0.05  -0.02    -0.03  -0.04   0.01
     9   1    -0.09   0.07   0.12    -0.01   0.02   0.12    -0.01   0.01   0.10
    10   1    -0.02   0.26  -0.09     0.00   0.14  -0.02     0.01   0.11  -0.01
    11   1     0.02  -0.04  -0.01     0.00  -0.01   0.00     0.01  -0.01   0.00
    12   1    -0.09   0.05  -0.21    -0.04   0.03  -0.14    -0.04   0.03  -0.17
    13   1     0.05   0.00   0.16     0.02  -0.01   0.10     0.03  -0.01   0.11
    14   1    -0.01  -0.08   0.07     0.01  -0.02   0.03     0.01  -0.02   0.03
    15   1    -0.02  -0.01   0.11     0.01  -0.01   0.07     0.02  -0.01   0.09
    16   1    -0.04   0.05   0.02     0.01  -0.01   0.00     0.01   0.00  -0.01
    17   6    -0.02   0.02   0.01     0.01  -0.01   0.00     0.01   0.00  -0.01
    18   6    -0.04  -0.02  -0.02     0.01   0.00   0.00     0.01   0.01  -0.01
    19   6     0.00   0.01   0.02     0.01   0.00  -0.01     0.01  -0.02   0.00
    20   1     0.22   0.27  -0.05    -0.04  -0.05   0.02    -0.06  -0.14   0.06
    21   1    -0.07  -0.02  -0.02     0.02   0.00   0.00     0.02   0.02  -0.02
    22   1     0.01   0.03   0.03     0.01   0.00  -0.01     0.00  -0.04   0.02
    23   1     0.08  -0.10   0.07     0.00   0.02  -0.02    -0.05   0.06  -0.04
    24   1     0.04  -0.02   0.01    -0.01  -0.04   0.00    -0.05   0.02  -0.02
    25   6    -0.02  -0.02  -0.04     0.00   0.01   0.01     0.00  -0.01   0.02
    26   6     0.02  -0.01   0.00     0.00   0.00   0.00     0.01   0.01  -0.01
    27   7     0.05  -0.02   0.04    -0.01  -0.01  -0.01    -0.05   0.00  -0.01
    28   6     0.05   0.09   0.04    -0.01  -0.01   0.00    -0.02  -0.05   0.03
    29   6    -0.01  -0.02  -0.04     0.01   0.00   0.01     0.01   0.01   0.00
    30   1     0.05  -0.02   0.01     0.00   0.00   0.00     0.00   0.02  -0.02
    31   1     0.01  -0.08  -0.03    -0.06  -0.01   0.02    -0.03   0.07  -0.01
    32   6     0.02  -0.01  -0.03    -0.02   0.01   0.02    -0.02  -0.01   0.05
    33   1     0.02  -0.02  -0.08     0.00  -0.01   0.02     0.01   0.01   0.00
    34   1     0.00   0.15   0.30     0.00  -0.03  -0.04    -0.01  -0.08  -0.07
    35   6     0.00  -0.05  -0.04    -0.02   0.01   0.01     0.00   0.04   0.00
    36   8    -0.01   0.00   0.01    -0.04   0.02   0.03    -0.01   0.01  -0.03
    37   1     0.02   0.05  -0.03     0.05   0.03   0.00    -0.10  -0.03   0.00
    38   1     0.08  -0.03  -0.03    -0.04   0.01   0.02    -0.04  -0.03   0.06
    39   8    -0.04  -0.02  -0.04     0.01  -0.02  -0.03     0.02   0.04  -0.01
    40  29    -0.01  -0.01   0.08     0.05   0.01   0.01     0.08   0.00   0.00
    41  17    -0.03   0.00  -0.06    -0.02   0.00  -0.03    -0.03   0.00  -0.03
    42   8     0.03   0.01  -0.02    -0.01   0.00   0.00    -0.03  -0.01   0.01
    43   8    -0.02  -0.01  -0.01     0.07   0.02   0.01    -0.05  -0.02  -0.01
    44   1     0.08   0.05   0.10     0.01  -0.02  -0.03    -0.10  -0.05  -0.04
    45   6     0.01  -0.02  -0.07    -0.04  -0.04  -0.02    -0.04  -0.03  -0.01
    46   8     0.08   0.00   0.07    -0.07   0.01   0.02    -0.08   0.01  -0.01
    47   8    -0.01   0.01  -0.01    -0.02   0.02  -0.02    -0.01   0.02  -0.01
    48   1     0.04   0.17  -0.03     0.04   0.00   0.07     0.00  -0.04   0.04
    49   7     0.04   0.02   0.01     0.00  -0.02   0.06    -0.03   0.01   0.05
    50   1     0.12   0.02   0.05     0.02   0.05   0.03    -0.04   0.08   0.01
    51   1     0.00   0.01  -0.17    -0.01  -0.05  -0.06    -0.01  -0.04  -0.02
    52   1     0.01  -0.01  -0.12    -0.04  -0.04  -0.08    -0.04  -0.03  -0.04
    53   1    -0.05   0.18   0.16     0.00  -0.01  -0.02     0.04  -0.12  -0.10
    54   1     0.17   0.09   0.00    -0.59  -0.26   0.05     0.53   0.24  -0.04
    55   1    -0.01  -0.11   0.14     0.01   0.33  -0.54    -0.01  -0.32   0.44
    56   1    -0.09  -0.30  -0.19     0.02   0.05   0.04     0.07   0.22   0.15
    57   1     0.04   0.01   0.01     0.02   0.00   0.13    -0.11   0.01   0.07
                     43                     44                     45
                      A                      A                      A
 Frequencies --    436.7214               437.7630               448.1114
 Red. masses --      3.3221                 3.0292                 2.7286
 Frc consts  --      0.3733                 0.3420                 0.3228
 IR Inten    --      8.3312                 3.8781                 9.0800
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.04  -0.12    -0.01   0.02  -0.07     0.01  -0.01   0.04
     2   6     0.03  -0.02   0.04     0.02  -0.01   0.02    -0.01   0.02  -0.02
     3   6     0.04  -0.06   0.11     0.02  -0.03   0.07    -0.02   0.02  -0.03
     4   6     0.04  -0.04   0.04     0.02  -0.02   0.02    -0.01   0.01  -0.02
     5   6    -0.02   0.03  -0.12    -0.01   0.01  -0.07     0.01  -0.01   0.04
     6   6     0.05   0.01   0.12     0.03   0.00   0.07     0.00   0.00  -0.04
     7   6    -0.05   0.03  -0.04    -0.03   0.02  -0.03     0.01  -0.03   0.03
     8   6    -0.06   0.05  -0.04    -0.03   0.03  -0.03     0.00  -0.03   0.04
     9   1    -0.11   0.03  -0.07    -0.07   0.02  -0.04     0.04  -0.03   0.04
    10   1    -0.10   0.01  -0.05    -0.06   0.01  -0.03     0.03  -0.03   0.04
    11   1     0.06  -0.02  -0.01     0.03  -0.01   0.00    -0.01   0.02  -0.01
    12   1     0.14  -0.05   0.47     0.08  -0.03   0.28    -0.03   0.02  -0.15
    13   1    -0.05   0.08  -0.28    -0.03   0.05  -0.16     0.02  -0.02   0.09
    14   1     0.03  -0.04   0.03     0.01  -0.03   0.02     0.00   0.02  -0.02
    15   1    -0.09   0.05  -0.25    -0.05   0.03  -0.15     0.03  -0.02   0.08
    16   1     0.03   0.19  -0.15    -0.05  -0.31   0.26    -0.02  -0.05   0.06
    17   6     0.02   0.08  -0.07    -0.02  -0.13   0.11     0.00  -0.02   0.02
    18   6    -0.01  -0.10   0.07     0.01   0.15  -0.13     0.00   0.00  -0.02
    19   6     0.01   0.00  -0.01     0.00   0.00   0.01     0.01   0.03  -0.01
    20   1     0.06   0.12  -0.03     0.03   0.05   0.00     0.18   0.41  -0.15
    21   1    -0.02  -0.19   0.14     0.04   0.31  -0.25     0.00   0.00  -0.02
    22   1     0.01   0.01  -0.02     0.00  -0.02   0.03     0.02   0.05  -0.03
    23   1    -0.11  -0.09   0.07     0.03  -0.05   0.03    -0.20  -0.32   0.22
    24   1    -0.02   0.01   0.07    -0.01  -0.01  -0.03    -0.05   0.00   0.14
    25   6     0.00   0.00   0.00    -0.01   0.00  -0.01     0.00   0.03  -0.03
    26   6     0.00  -0.09   0.07     0.03   0.14  -0.11     0.01   0.00   0.00
    27   7    -0.05  -0.04   0.03     0.00  -0.02   0.02    -0.10  -0.11   0.10
    28   6     0.00   0.02   0.01     0.00   0.01   0.01     0.02   0.09  -0.01
    29   6     0.02   0.08  -0.07    -0.02  -0.15   0.10     0.00  -0.03   0.01
    30   1    -0.02  -0.18   0.14     0.06   0.31  -0.24     0.02   0.00   0.00
    31   1     0.06   0.03  -0.04     0.00   0.00  -0.01     0.21   0.08  -0.08
    32   6    -0.03  -0.04  -0.04    -0.01  -0.01   0.00    -0.07  -0.10  -0.14
    33   1     0.03   0.19  -0.16    -0.04  -0.33   0.24     0.00  -0.07   0.03
    34   1     0.00   0.03   0.15     0.01   0.01   0.06     0.05   0.10   0.39
    35   6     0.01   0.01  -0.03     0.00   0.00  -0.01     0.03   0.03  -0.05
    36   8    -0.02   0.03  -0.01    -0.01   0.01   0.00     0.00   0.06  -0.02
    37   1    -0.06   0.05  -0.01     0.00   0.02  -0.01     0.00   0.12  -0.04
    38   1    -0.02  -0.05  -0.04     0.00  -0.02   0.00    -0.05  -0.09  -0.14
    39   8     0.01   0.02   0.03     0.00   0.00  -0.01     0.05   0.05   0.15
    40  29     0.06  -0.01   0.03     0.03   0.00   0.02     0.01  -0.01  -0.04
    41  17    -0.02   0.00  -0.03    -0.01   0.00  -0.02     0.01   0.00   0.01
    42   8    -0.01   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    44   1    -0.04  -0.01   0.06    -0.01   0.01   0.06    -0.05   0.03   0.23
    45   6    -0.07   0.01  -0.04    -0.04   0.01  -0.02     0.01  -0.01   0.03
    46   8    -0.02  -0.02   0.06     0.00  -0.01   0.04    -0.03   0.01  -0.03
    47   8    -0.04   0.00  -0.10    -0.03   0.00  -0.06     0.02   0.02   0.02
    48   1     0.01   0.02   0.06     0.01   0.02   0.03    -0.03  -0.04  -0.01
    49   7    -0.01  -0.02   0.02     0.00  -0.01   0.01    -0.03   0.01  -0.02
    50   1    -0.02  -0.06   0.04     0.00  -0.04   0.03    -0.07   0.05  -0.07
    51   1    -0.09   0.05  -0.05    -0.05   0.03  -0.04     0.02  -0.03   0.05
    52   1    -0.10   0.00   0.00    -0.05   0.00   0.00     0.01  -0.01   0.02
    53   1     0.03  -0.04  -0.03     0.01  -0.01   0.00     0.01  -0.04  -0.04
    54   1    -0.02  -0.01   0.00     0.01   0.00   0.00    -0.05  -0.03   0.00
    55   1     0.01   0.05   0.03     0.00   0.00   0.01     0.01   0.04  -0.03
    56   1     0.02   0.08   0.04     0.00   0.02   0.01     0.01   0.06   0.03
    57   1     0.05  -0.02  -0.01     0.03  -0.01  -0.01    -0.05   0.01   0.02
                     46                     47                     48
                      A                      A                      A
 Frequencies --    486.6648               488.4789               494.4850
 Red. masses --      7.1700                 1.4109                 2.7226
 Frc consts  --      1.0005                 0.1984                 0.3922
 IR Inten    --      1.4915               126.8110                50.3333
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.35  -0.06  -0.10     0.00   0.00   0.00     0.01   0.00   0.00
     2   6     0.22   0.20  -0.01     0.00   0.00   0.00     0.00   0.01   0.00
     3   6    -0.05   0.19   0.07     0.00   0.00   0.00     0.00   0.00   0.00
     4   6    -0.29   0.02   0.06     0.00   0.00   0.00     0.00   0.00   0.00
     5   6    -0.22  -0.28   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.07  -0.22  -0.05     0.01   0.00   0.00     0.01   0.00   0.00
     7   6     0.00   0.08   0.05    -0.01   0.00   0.00     0.00   0.00   0.00
     8   6    -0.02   0.01  -0.02    -0.01   0.01   0.00    -0.01  -0.01   0.00
     9   1     0.01   0.08   0.16    -0.01   0.00  -0.01     0.00   0.00   0.01
    10   1    -0.06   0.19   0.01     0.00  -0.01   0.00    -0.01   0.00   0.00
    11   1     0.07   0.21   0.06     0.01   0.00   0.00     0.00   0.00   0.00
    12   1    -0.08   0.13   0.04     0.01   0.00   0.01     0.00   0.00   0.00
    13   1     0.28  -0.14  -0.10     0.00   0.00  -0.01     0.00   0.00   0.00
    14   1    -0.23   0.11   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    15   1    -0.08  -0.30  -0.03     0.00   0.00  -0.01     0.00   0.00   0.00
    16   1     0.00   0.01  -0.01    -0.01  -0.08   0.06    -0.03  -0.21   0.17
    17   6     0.00   0.00   0.00     0.00  -0.03   0.02    -0.02  -0.06   0.08
    18   6     0.00   0.00   0.00     0.00  -0.01   0.01    -0.01  -0.01   0.04
    19   6     0.00  -0.01   0.00     0.01   0.04  -0.04    -0.03   0.13  -0.07
    20   1     0.00   0.00   0.01    -0.02  -0.03  -0.01     0.06   0.01  -0.07
    21   1     0.00   0.01  -0.01     0.00  -0.06   0.05    -0.06  -0.13   0.13
    22   1     0.00  -0.01   0.01     0.01   0.08  -0.07    -0.02   0.22  -0.15
    23   1     0.00   0.00   0.00     0.01   0.01  -0.03     0.07  -0.04   0.02
    24   1     0.00   0.01   0.00    -0.03  -0.10   0.01     0.00  -0.13   0.04
    25   6     0.00  -0.01   0.01     0.01   0.07  -0.05     0.05   0.15  -0.13
    26   6     0.00   0.00   0.00     0.00  -0.03   0.02    -0.04  -0.07   0.05
    27   7     0.00   0.00   0.00    -0.02  -0.01  -0.01     0.02  -0.03   0.02
    28   6     0.00   0.00   0.01    -0.01   0.02  -0.03     0.06   0.05  -0.09
    29   6     0.00   0.00   0.00     0.00  -0.01   0.01    -0.02  -0.02   0.01
    30   1     0.00   0.01  -0.01    -0.02  -0.09   0.07    -0.04  -0.22   0.17
    31   1     0.00   0.00   0.00    -0.12   0.00   0.01    -0.04  -0.03   0.10
    32   6     0.00   0.00   0.00    -0.05   0.03   0.03    -0.04   0.02   0.02
    33   1     0.00   0.01  -0.01    -0.01  -0.06   0.05    -0.06  -0.14   0.15
    34   1    -0.01   0.00   0.00     0.03  -0.02  -0.06     0.14  -0.02  -0.09
    35   6     0.00   0.00   0.00    -0.05  -0.01   0.02    -0.01  -0.01   0.09
    36   8    -0.01   0.00   0.00     0.05   0.03   0.00     0.07  -0.11   0.00
    37   1     0.00   0.01   0.00     0.68   0.18  -0.20    -0.41  -0.33   0.21
    38   1     0.01   0.00   0.00    -0.08   0.02   0.03    -0.13   0.08   0.00
    39   8     0.00   0.00   0.00     0.02  -0.07   0.02    -0.07   0.04  -0.03
    40  29     0.01   0.00   0.01     0.01   0.01   0.01     0.02   0.00   0.00
    41  17     0.00   0.00   0.00     0.00   0.00  -0.01    -0.01   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00    -0.03   0.02   0.02     0.00  -0.01  -0.01
    44   1    -0.01   0.00   0.00     0.05   0.00  -0.04     0.09  -0.01   0.00
    45   6    -0.02   0.01  -0.02     0.00   0.01   0.01     0.00   0.00  -0.01
    46   8    -0.01   0.01   0.01     0.00   0.00  -0.01    -0.01   0.00  -0.01
    47   8    -0.02   0.00  -0.04     0.00  -0.01   0.00     0.01   0.01  -0.02
    48   1     0.06  -0.02   0.05    -0.01  -0.01  -0.01    -0.01   0.00  -0.01
    49   7    -0.01   0.00   0.01    -0.01   0.00  -0.01    -0.01   0.00   0.02
    50   1     0.00   0.01   0.01    -0.02  -0.01  -0.01    -0.01   0.02   0.01
    51   1    -0.04   0.01  -0.04    -0.02   0.01   0.01    -0.01  -0.01   0.00
    52   1    -0.01   0.01  -0.03     0.00   0.01   0.02     0.00   0.00  -0.01
    53   1     0.00   0.00   0.00     0.00   0.01   0.01     0.00   0.00   0.00
    54   1    -0.01   0.00   0.00     0.12   0.09   0.02    -0.01  -0.02  -0.02
    55   1     0.00   0.00  -0.01    -0.07  -0.46  -0.30     0.03   0.24   0.24
    56   1     0.00   0.00   0.00    -0.01  -0.02  -0.01     0.00   0.01   0.01
    57   1     0.00   0.00   0.02    -0.05  -0.01  -0.03    -0.01   0.00   0.04
                     49                     50                     51
                      A                      A                      A
 Frequencies --    519.8542               545.9384               568.5323
 Red. masses --      4.3817                 2.8630                 5.4548
 Frc consts  --      0.6977                 0.5028                 1.0388
 IR Inten    --      9.7641               109.2137                80.7675
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04  -0.07  -0.02    -0.02  -0.04  -0.02     0.01   0.01  -0.06
     2   6    -0.01  -0.08   0.01     0.01  -0.05   0.01     0.03  -0.01   0.06
     3   6     0.10   0.04  -0.03     0.06   0.03  -0.03    -0.02   0.02  -0.10
     4   6    -0.04   0.04   0.04    -0.02   0.02   0.03     0.01  -0.02   0.07
     5   6    -0.08   0.04   0.01    -0.04   0.03  -0.01    -0.03   0.00  -0.06
     6   6    -0.14  -0.06   0.04    -0.07  -0.03   0.03     0.00  -0.01   0.03
     7   6     0.17   0.09  -0.05     0.09   0.06  -0.03    -0.06   0.08  -0.15
     8   6     0.13   0.04  -0.02     0.03   0.00   0.01    -0.01   0.00  -0.10
     9   1     0.15   0.09   0.01     0.09   0.05   0.01    -0.09   0.08  -0.13
    10   1     0.16   0.15  -0.06     0.12   0.09  -0.03     0.01   0.10  -0.13
    11   1    -0.10  -0.07   0.06    -0.04  -0.05   0.06     0.06  -0.04   0.19
    12   1    -0.11  -0.08   0.11    -0.05  -0.05   0.11     0.07  -0.04   0.31
    13   1     0.00   0.00  -0.03     0.01   0.01  -0.02     0.02   0.01  -0.04
    14   1    -0.10  -0.06   0.07    -0.04  -0.04   0.08     0.05  -0.07   0.25
    15   1     0.00   0.03  -0.01     0.01   0.03  -0.01    -0.01  -0.01   0.00
    16   1    -0.01  -0.07   0.05     0.02   0.05  -0.04     0.01  -0.06   0.05
    17   6     0.00  -0.03   0.01     0.00   0.03   0.01    -0.01   0.01   0.04
    18   6     0.00  -0.01   0.00     0.00   0.02   0.02     0.00   0.02   0.02
    19   6     0.02   0.02  -0.03    -0.05   0.00   0.03    -0.05   0.04   0.00
    20   1    -0.02  -0.04   0.03     0.07   0.05  -0.06     0.09  -0.11   0.05
    21   1     0.00  -0.05   0.03    -0.03   0.04   0.00    -0.06  -0.02   0.04
    22   1     0.02   0.05  -0.04    -0.05  -0.01   0.04    -0.05   0.05   0.00
    23   1    -0.01  -0.01  -0.01    -0.05  -0.02   0.03    -0.04   0.03  -0.01
    24   1    -0.04  -0.06   0.01     0.03   0.10   0.01     0.00   0.08  -0.02
    25   6     0.00   0.05  -0.03     0.03  -0.04   0.01     0.05   0.01  -0.04
    26   6     0.01  -0.02   0.02    -0.03   0.01  -0.02    -0.03  -0.02   0.00
    27   7    -0.03  -0.03   0.00     0.00   0.01   0.00    -0.01   0.00   0.00
    28   6    -0.02   0.00   0.01     0.06  -0.01  -0.03     0.07  -0.06   0.03
    29   6     0.01   0.00   0.00    -0.02  -0.01  -0.01    -0.02  -0.01  -0.03
    30   1    -0.01  -0.07   0.06     0.01   0.05  -0.05     0.01  -0.07   0.04
    31   1    -0.10   0.05  -0.04     0.18  -0.02   0.06     0.05   0.02  -0.03
    32   6    -0.04   0.01   0.04     0.05  -0.04  -0.05     0.05  -0.04   0.02
    33   1     0.01  -0.05   0.03    -0.04   0.04  -0.01    -0.05  -0.03   0.03
    34   1     0.01  -0.03  -0.01     0.05   0.00   0.03     0.10  -0.09  -0.01
    35   6    -0.03   0.03  -0.03     0.06  -0.01   0.06     0.03   0.02  -0.03
    36   8     0.03   0.07  -0.04    -0.07  -0.11   0.06    -0.06   0.03   0.00
    37   1    -0.01   0.13  -0.06     0.28  -0.19   0.02    -0.05   0.05  -0.01
    38   1    -0.06  -0.01   0.05     0.05  -0.02  -0.06     0.09  -0.07   0.04
    39   8     0.10  -0.09   0.01    -0.11   0.16   0.01     0.02   0.03  -0.03
    40  29    -0.03   0.01  -0.06     0.01   0.00  -0.04     0.03   0.00   0.01
    41  17     0.01   0.00   0.02     0.00   0.00   0.01    -0.01   0.00   0.01
    42   8     0.00   0.00   0.00    -0.01   0.00   0.00     0.00  -0.01   0.00
    43   8    -0.01  -0.01  -0.01    -0.02   0.02   0.02     0.01   0.00   0.01
    44   1    -0.01  -0.03  -0.01    -0.01   0.03   0.03    -0.09  -0.05   0.00
    45   6    -0.07  -0.05   0.02    -0.01   0.00   0.01     0.07  -0.14   0.08
    46   8    -0.11  -0.02   0.12    -0.02   0.00   0.01    -0.11   0.01   0.03
    47   8    -0.07  -0.01   0.02     0.01   0.01  -0.03     0.03   0.02   0.34
    48   1     0.07   0.01   0.18     0.00  -0.01   0.02    -0.01   0.04   0.06
    49   7     0.22   0.00   0.06     0.05  -0.03   0.07    -0.06   0.05  -0.24
    50   1     0.26  -0.11   0.14     0.06   0.00   0.06    -0.12   0.04  -0.28
    51   1     0.14   0.04  -0.11    -0.01   0.00   0.01    -0.01   0.01  -0.29
    52   1    -0.11  -0.06   0.01    -0.03   0.00   0.01     0.09  -0.13   0.02
    53   1     0.01  -0.01   0.00     0.01  -0.02  -0.01     0.00  -0.01  -0.01
    54   1     0.12   0.04  -0.02     0.06   0.08   0.04    -0.07  -0.05  -0.01
    55   1     0.04   0.24   0.41    -0.08  -0.55  -0.49     0.00  -0.03  -0.11
    56   1     0.00   0.01  -0.02     0.01   0.04   0.02     0.01  -0.01   0.01
    57   1     0.29  -0.01  -0.05     0.02  -0.03   0.08    -0.08   0.05  -0.21
                     52                     53                     54
                      A                      A                      A
 Frequencies --    573.2323               586.9278               631.7332
 Red. masses --      3.7652                 3.5182                 3.4350
 Frc consts  --      0.7289                 0.7141                 0.8077
 IR Inten    --      9.3307               166.6371                32.8948
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.01   0.03     0.01   0.03   0.07     0.00   0.00  -0.01
     2   6    -0.02   0.02  -0.03    -0.03   0.06  -0.06     0.00   0.00   0.01
     3   6    -0.01  -0.02   0.06    -0.03  -0.04   0.13     0.00   0.00  -0.02
     4   6     0.00   0.00  -0.04    -0.01  -0.01  -0.08     0.00   0.00   0.01
     5   6     0.02  -0.01   0.03     0.04  -0.04   0.05     0.00   0.00  -0.01
     6   6     0.02   0.02  -0.02     0.06   0.03  -0.03     0.00   0.00   0.00
     7   6    -0.01  -0.04   0.06    -0.05  -0.07   0.07     0.00   0.00   0.00
     8   6     0.01   0.02   0.01     0.09   0.09  -0.04    -0.01  -0.01   0.01
     9   1    -0.01  -0.04   0.03    -0.08  -0.06  -0.06     0.01   0.00   0.01
    10   1    -0.06  -0.07   0.05    -0.19  -0.17   0.05     0.02   0.01   0.01
    11   1    -0.01   0.04  -0.11    -0.03   0.08  -0.27     0.01  -0.01   0.04
    12   1    -0.01   0.04  -0.17    -0.03   0.09  -0.36     0.01  -0.01   0.04
    13   1    -0.02  -0.01   0.01    -0.04  -0.01  -0.01     0.00   0.00   0.02
    14   1    -0.01   0.04  -0.14    -0.03   0.09  -0.33     0.01  -0.01   0.05
    15   1     0.00  -0.01   0.00    -0.03  -0.02  -0.04     0.01   0.00   0.02
    16   1     0.01  -0.14   0.13     0.01   0.04  -0.04     0.16   0.22  -0.20
    17   6    -0.02   0.01   0.09     0.00   0.01  -0.01     0.05   0.12   0.03
    18   6     0.01   0.04   0.03     0.00   0.00   0.01     0.06   0.00   0.11
    19   6    -0.12   0.10   0.00     0.00  -0.02   0.01    -0.16  -0.03   0.11
    20   1     0.18  -0.28   0.13    -0.01   0.06  -0.04     0.19   0.03  -0.15
    21   1    -0.13  -0.05   0.09     0.01   0.02  -0.01    -0.05   0.11   0.01
    22   1    -0.12   0.11   0.01     0.00  -0.02   0.01    -0.17  -0.03   0.09
    23   1    -0.07   0.09  -0.04     0.01  -0.02   0.01     0.05  -0.04   0.01
    24   1     0.01   0.17  -0.05     0.00  -0.02   0.01    -0.03  -0.16   0.04
    25   6     0.11   0.03  -0.10     0.00  -0.02   0.02     0.13  -0.13   0.02
    26   6    -0.06  -0.06  -0.01     0.00   0.01  -0.01    -0.06   0.03  -0.10
    27   7    -0.02   0.00  -0.01     0.01   0.01   0.00     0.00  -0.01   0.01
    28   6     0.16  -0.14   0.07     0.00   0.02  -0.03     0.15   0.01  -0.13
    29   6    -0.05  -0.03  -0.07     0.00   0.00   0.01    -0.05  -0.09  -0.02
    30   1     0.03  -0.18   0.10     0.00   0.05  -0.04     0.10   0.21  -0.23
    31   1     0.08   0.07  -0.12     0.01  -0.02   0.04    -0.24   0.05   0.02
    32   6     0.11  -0.09   0.07    -0.01   0.01  -0.02    -0.08   0.05   0.00
    33   1    -0.11  -0.08   0.07     0.01   0.03  -0.01    -0.12   0.11  -0.03
    34   1     0.23  -0.21  -0.03    -0.02   0.04   0.00     0.15   0.01  -0.03
    35   6     0.05   0.02  -0.10     0.00  -0.01   0.04    -0.13   0.01   0.04
    36   8    -0.14   0.11  -0.02     0.00  -0.07   0.02     0.04   0.03  -0.04
    37   1    -0.01   0.23  -0.11     0.20  -0.09  -0.01     0.17   0.10  -0.10
    38   1     0.22  -0.18   0.10    -0.04   0.03  -0.03    -0.20   0.15  -0.04
    39   8     0.06   0.02  -0.02    -0.07   0.05  -0.01    -0.05  -0.07   0.05
    40  29    -0.02  -0.01   0.01     0.03  -0.01   0.00     0.01   0.00   0.00
    41  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.01   0.00   0.00    -0.01   0.00   0.01     0.00  -0.01  -0.01
    44   1    -0.20  -0.11  -0.01     0.05   0.04   0.01     0.14   0.05  -0.01
    45   6    -0.03   0.05  -0.03    -0.07  -0.02   0.02     0.00  -0.01   0.00
    46   8     0.04  -0.01   0.01    -0.11  -0.04   0.11    -0.01   0.00   0.00
    47   8    -0.04  -0.01  -0.07    -0.08   0.00   0.01     0.02   0.01  -0.02
    48   1     0.02   0.00   0.00     0.04   0.00   0.16    -0.01   0.00   0.00
    49   7     0.04   0.00   0.03     0.14   0.07  -0.18    -0.01   0.00   0.00
    50   1     0.06  -0.04   0.06     0.11  -0.16  -0.06    -0.02   0.00   0.00
    51   1     0.03   0.01   0.07     0.18   0.10  -0.07     0.00  -0.01   0.01
    52   1    -0.04   0.04  -0.01    -0.14  -0.04   0.05     0.00  -0.01   0.01
    53   1     0.00   0.00   0.00     0.01  -0.01  -0.01     0.00   0.01   0.00
    54   1    -0.03  -0.01   0.01     0.02   0.00  -0.01     0.01  -0.02  -0.02
    55   1     0.00  -0.04  -0.07    -0.02  -0.08  -0.04     0.04   0.28   0.29
    56   1     0.00   0.00  -0.01     0.01   0.02   0.01     0.00  -0.01  -0.01
    57   1     0.06   0.00   0.00     0.22   0.04  -0.33     0.00   0.00   0.00
                     55                     56                     57
                      A                      A                      A
 Frequencies --    643.3398               654.4844               660.8890
 Red. masses --      4.5765                 6.2433                 1.8833
 Frc consts  --      1.1160                 1.5756                 0.4847
 IR Inten    --     32.1302                 1.1989               128.8667
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03  -0.10  -0.01     0.00   0.00   0.00     0.02  -0.03   0.03
     2   6     0.05  -0.11  -0.04     0.00   0.00   0.00     0.02  -0.03  -0.04
     3   6     0.16   0.05   0.01     0.00   0.00   0.01     0.07  -0.02   0.12
     4   6    -0.01   0.10   0.01     0.00   0.00   0.00     0.00   0.01  -0.02
     5   6    -0.03   0.11   0.04     0.00   0.00   0.00     0.00   0.02   0.05
     6   6    -0.15  -0.06   0.03     0.00   0.00   0.00    -0.03  -0.01   0.03
     7   6     0.17  -0.02   0.09     0.00   0.00   0.00    -0.01   0.06  -0.06
     8   6     0.00  -0.02   0.06     0.00   0.00   0.00    -0.04   0.00  -0.04
     9   1     0.28  -0.01   0.12     0.00   0.00  -0.01    -0.02   0.06  -0.13
    10   1     0.23  -0.02   0.11    -0.01   0.00   0.00    -0.07  -0.04  -0.05
    11   1    -0.08  -0.09  -0.06     0.00   0.00  -0.02    -0.08   0.02  -0.33
    12   1    -0.16  -0.07  -0.06    -0.01   0.00  -0.02    -0.12   0.05  -0.32
    13   1     0.11   0.04  -0.05     0.00   0.00  -0.01    -0.01   0.06  -0.21
    14   1    -0.11   0.00  -0.05    -0.01   0.00  -0.02    -0.11   0.04  -0.35
    15   1     0.10   0.11  -0.04     0.00   0.00  -0.01    -0.05   0.07  -0.23
    16   1     0.00  -0.02   0.02     0.23   0.11   0.22     0.02   0.04  -0.05
    17   6     0.00   0.00   0.00     0.33   0.03   0.10     0.00   0.02   0.00
    18   6     0.00   0.00  -0.01     0.12  -0.19  -0.22     0.01   0.00   0.02
    19   6     0.00   0.01   0.00     0.07   0.07   0.09    -0.02  -0.01   0.01
    20   1    -0.01  -0.03   0.03    -0.05  -0.09   0.01     0.03   0.04  -0.04
    21   1     0.00  -0.01   0.00    -0.03  -0.19  -0.23     0.00   0.02   0.01
    22   1     0.00   0.00   0.00    -0.11  -0.15  -0.22    -0.02   0.00   0.01
    23   1     0.04   0.03  -0.01    -0.01  -0.01   0.00    -0.03  -0.05   0.02
    24   1     0.01   0.01  -0.02     0.00   0.00   0.00    -0.03  -0.05   0.02
    25   6     0.00   0.00   0.00    -0.07  -0.07  -0.10     0.02  -0.01   0.01
    26   6     0.00   0.00   0.00    -0.12   0.21   0.26     0.00   0.00  -0.02
    27   7     0.02   0.01   0.00    -0.01   0.00   0.00    -0.03  -0.03   0.01
    28   6     0.00  -0.01   0.02    -0.03  -0.02  -0.02     0.01   0.01  -0.03
    29   6     0.00   0.00   0.00    -0.29  -0.02  -0.08     0.00  -0.02   0.01
    30   1     0.00  -0.02   0.02     0.02   0.19   0.29     0.01   0.04  -0.05
    31   1    -0.02  -0.03  -0.02     0.02  -0.01   0.01    -0.03   0.02   0.05
    32   6     0.01   0.00   0.01     0.00   0.00  -0.01    -0.03   0.02   0.00
    33   1     0.00  -0.01   0.00    -0.20  -0.12  -0.18    -0.01   0.02   0.00
    34   1     0.00  -0.01  -0.01    -0.03  -0.02  -0.10     0.02   0.01   0.02
    35   6    -0.02  -0.02  -0.03     0.01   0.00   0.00     0.02   0.03   0.04
    36   8     0.01   0.03   0.00     0.01   0.00   0.00     0.02   0.03  -0.01
    37   1    -0.17   0.04   0.03    -0.05  -0.03   0.02    -0.36  -0.14   0.14
    38   1     0.05  -0.01   0.01    -0.02   0.02  -0.02    -0.12   0.04  -0.01
    39   8    -0.03  -0.02   0.00     0.01   0.00  -0.01     0.09  -0.03  -0.06
    40  29     0.03  -0.01   0.06     0.00   0.00   0.00    -0.01   0.01   0.00
    41  17     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.01   0.00   0.00     0.00   0.00   0.00    -0.01   0.01   0.01
    44   1     0.01   0.00  -0.01     0.00   0.00   0.00    -0.01  -0.02   0.02
    45   6    -0.05   0.07  -0.01     0.00   0.00   0.00     0.02  -0.02  -0.01
    46   8     0.01  -0.02   0.01     0.00   0.00   0.00     0.02   0.01  -0.01
    47   8    -0.05  -0.01  -0.11     0.00   0.00   0.01     0.00  -0.01   0.07
    48   1    -0.02  -0.05   0.02     0.00   0.00   0.00     0.03   0.02  -0.01
    49   7    -0.18   0.06  -0.25     0.00   0.00   0.00    -0.03  -0.03   0.04
    50   1    -0.32   0.04  -0.32     0.00   0.00   0.00    -0.03   0.04   0.00
    51   1     0.03  -0.03   0.20    -0.01   0.00  -0.01    -0.11   0.00  -0.11
    52   1    -0.09   0.06   0.02     0.00   0.00   0.00     0.05  -0.01  -0.03
    53   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    54   1    -0.08  -0.06  -0.01     0.00   0.01   0.00     0.04   0.03   0.01
    55   1     0.00   0.03  -0.07    -0.01  -0.05  -0.05    -0.04  -0.29  -0.27
    56   1     0.00  -0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    57   1    -0.26   0.06  -0.25     0.00   0.00   0.01    -0.07  -0.02   0.09
                     58                     59                     60
                      A                      A                      A
 Frequencies --    667.4332               721.3635               746.9155
 Red. masses --      1.9488                 2.6821                 1.8264
 Frc consts  --      0.5115                 0.8223                 0.6003
 IR Inten    --    122.9858                90.2404                80.8164
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02  -0.02   0.02     0.01  -0.01   0.00     0.00   0.00   0.00
     2   6     0.02  -0.03  -0.03     0.01  -0.01   0.00     0.00   0.00   0.00
     3   6     0.05  -0.01   0.08     0.01   0.00   0.00     0.00   0.00   0.00
     4   6     0.00   0.01  -0.01     0.00   0.01   0.00     0.00   0.00   0.00
     5   6     0.00   0.02   0.03     0.00   0.02   0.00     0.00   0.00   0.00
     6   6    -0.03  -0.01   0.02    -0.01  -0.01   0.00     0.00   0.00   0.00
     7   6    -0.01   0.05  -0.05     0.00  -0.01   0.00     0.00   0.00   0.00
     8   6    -0.04   0.00  -0.02    -0.02  -0.03   0.00     0.00   0.00   0.00
     9   1    -0.02   0.05  -0.12     0.02  -0.01   0.07     0.00   0.00   0.01
    10   1    -0.04  -0.05  -0.03    -0.01   0.05  -0.01     0.00   0.01   0.00
    11   1    -0.06   0.01  -0.25    -0.01  -0.01  -0.02     0.00   0.00   0.00
    12   1    -0.10   0.04  -0.24    -0.02  -0.01  -0.01     0.00   0.00   0.00
    13   1     0.00   0.05  -0.17     0.01   0.01  -0.02     0.00   0.00   0.00
    14   1    -0.09   0.03  -0.26    -0.01   0.01  -0.01     0.00   0.00   0.00
    15   1    -0.04   0.06  -0.19     0.02   0.02  -0.02     0.00   0.00   0.00
    16   1    -0.02  -0.04   0.04     0.01   0.03  -0.02     0.04   0.11  -0.09
    17   6    -0.01  -0.02   0.00     0.00   0.01  -0.01     0.00  -0.10   0.10
    18   6    -0.01   0.00  -0.02     0.00  -0.01   0.01     0.02   0.08  -0.04
    19   6     0.02   0.01  -0.01     0.00  -0.01   0.01    -0.01   0.06  -0.04
    20   1    -0.03  -0.05   0.05     0.01   0.03  -0.03     0.00   0.02  -0.02
    21   1     0.00  -0.02   0.00     0.00   0.00   0.00     0.07   0.39  -0.28
    22   1     0.01   0.00  -0.01     0.00   0.00   0.00     0.04   0.47  -0.36
    23   1     0.04   0.06  -0.03    -0.09  -0.07   0.02     0.01   0.00   0.00
    24   1     0.04   0.05  -0.03    -0.03  -0.01   0.03     0.00   0.00  -0.01
    25   6    -0.01   0.01   0.00     0.00   0.00   0.00     0.00  -0.09   0.07
    26   6     0.00  -0.01   0.02     0.00   0.01   0.00    -0.02  -0.12   0.07
    27   7     0.04   0.04  -0.02    -0.05  -0.04   0.00     0.01   0.00   0.00
    28   6    -0.01  -0.01   0.03     0.00   0.01  -0.02    -0.01  -0.01  -0.01
    29   6     0.00   0.02  -0.01     0.00  -0.01   0.01     0.01   0.05  -0.05
    30   1    -0.01  -0.05   0.05     0.00   0.03  -0.02     0.03   0.13  -0.12
    31   1     0.03  -0.01  -0.06     0.04   0.07   0.04    -0.03   0.00   0.01
    32   6     0.03  -0.02   0.00    -0.01   0.01   0.00    -0.01   0.00   0.00
    33   1     0.01  -0.02   0.00     0.00   0.00   0.00     0.04   0.41  -0.33
    34   1    -0.01  -0.02  -0.02     0.00   0.02   0.00    -0.04   0.02   0.04
    35   6    -0.03  -0.04  -0.05     0.06   0.07   0.03    -0.01   0.00   0.01
    36   8    -0.02  -0.02   0.01    -0.05  -0.10   0.03     0.00   0.00   0.00
    37   1     0.42   0.19  -0.18     0.68  -0.06  -0.14    -0.01   0.00   0.00
    38   1     0.14  -0.05   0.01    -0.10   0.00   0.01    -0.03   0.03  -0.02
    39   8    -0.10   0.02   0.09     0.09   0.07  -0.09     0.00  -0.01   0.00
    40  29     0.01   0.00  -0.01     0.01   0.00  -0.01     0.00   0.00   0.00
    41  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.01  -0.01  -0.01     0.01  -0.01  -0.01     0.00   0.00   0.00
    44   1     0.02   0.03  -0.02    -0.03  -0.01   0.02     0.01   0.01   0.01
    45   6     0.03  -0.05   0.01    -0.02   0.08  -0.04     0.00   0.01   0.00
    46   8    -0.02   0.01  -0.02     0.12   0.00  -0.01     0.01   0.00   0.00
    47   8     0.07   0.03   0.02    -0.17  -0.06   0.10    -0.02  -0.01   0.01
    48   1     0.00   0.01   0.00     0.04   0.02  -0.05     0.00   0.00   0.00
    49   7    -0.04  -0.03   0.04    -0.04  -0.01   0.00     0.00   0.00   0.00
    50   1    -0.03   0.04   0.01    -0.05   0.08  -0.05     0.00   0.01   0.00
    51   1    -0.10   0.00  -0.11    -0.03  -0.03   0.07     0.00   0.00   0.01
    52   1     0.05  -0.05   0.00    -0.02   0.09  -0.10     0.00   0.01  -0.01
    53   1     0.00   0.01   0.00     0.00  -0.01  -0.01     0.00   0.00   0.00
    54   1    -0.04  -0.03  -0.01    -0.03  -0.03  -0.01     0.00   0.00   0.00
    55   1     0.05   0.38   0.35     0.05   0.40   0.38     0.00  -0.01   0.00
    56   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    57   1     0.00  -0.01   0.10    -0.02   0.00   0.07     0.00   0.00   0.01
                     61                     62                     63
                      A                      A                      A
 Frequencies --    755.1259               796.6407               797.7416
 Red. masses --      5.3827                 1.9167                 1.8459
 Frc consts  --      1.8084                 0.7167                 0.6921
 IR Inten    --     50.3636                48.4797                48.7906
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.01   0.01     0.06  -0.04  -0.04     0.02  -0.01  -0.01
     2   6    -0.01   0.02   0.01     0.04  -0.05  -0.10     0.01  -0.01  -0.03
     3   6    -0.01   0.00   0.00     0.03  -0.01   0.09     0.01   0.00   0.02
     4   6     0.00  -0.02   0.00     0.00   0.07  -0.05     0.00   0.02  -0.01
     5   6     0.00  -0.02   0.00     0.01   0.09   0.02     0.00   0.02   0.00
     6   6     0.02   0.01   0.00    -0.07  -0.01  -0.06    -0.02   0.00  -0.02
     7   6     0.01   0.00  -0.03    -0.09  -0.01   0.06    -0.02   0.00   0.01
     8   6     0.02  -0.02  -0.02    -0.03   0.03  -0.03    -0.01   0.01  -0.01
     9   1     0.00  -0.01   0.10    -0.11   0.00  -0.20    -0.03   0.00  -0.05
    10   1    -0.04   0.14  -0.07    -0.22  -0.28   0.08    -0.06  -0.07   0.02
    11   1    -0.02   0.03  -0.04     0.12  -0.12   0.26     0.03  -0.03   0.07
    12   1     0.01   0.01  -0.04     0.03  -0.08   0.34     0.01  -0.02   0.09
    13   1    -0.05   0.00  -0.05     0.25  -0.02   0.42     0.07  -0.01   0.11
    14   1     0.00   0.00  -0.03     0.02   0.01   0.14     0.01   0.00   0.04
    15   1    -0.03  -0.01  -0.04     0.18   0.02   0.32     0.05   0.00   0.09
    16   1    -0.01  -0.08   0.07     0.01  -0.12   0.08    -0.05   0.43  -0.29
    17   6     0.00   0.01  -0.01     0.01   0.01   0.01    -0.05  -0.02  -0.03
    18   6     0.00   0.00   0.00     0.01   0.02   0.00    -0.05  -0.08   0.01
    19   6     0.00   0.01   0.00    -0.01   0.03  -0.01     0.03  -0.09   0.05
    20   1    -0.01  -0.02   0.03     0.00   0.04  -0.01     0.00  -0.13   0.06
    21   1    -0.02  -0.08   0.06     0.00  -0.02   0.03     0.00   0.06  -0.10
    22   1    -0.01  -0.11   0.09    -0.02  -0.09   0.08     0.09   0.34  -0.27
    23   1     0.12   0.09  -0.03     0.00   0.00   0.00     0.01   0.02  -0.02
    24   1     0.05   0.02  -0.03     0.01   0.00   0.00    -0.01  -0.01  -0.02
    25   6     0.00   0.00   0.00     0.00  -0.03   0.02    -0.01   0.12  -0.09
    26   6     0.00   0.01  -0.01     0.00  -0.01  -0.01     0.00   0.03   0.04
    27   7     0.07   0.07  -0.01     0.00   0.01   0.00     0.00  -0.02   0.01
    28   6     0.00  -0.02   0.03    -0.01  -0.01   0.00     0.05   0.03  -0.01
    29   6     0.00   0.00  -0.01     0.00   0.01  -0.02    -0.01  -0.04   0.08
    30   1    -0.01  -0.09   0.07     0.00  -0.12   0.08    -0.01   0.43  -0.28
    31   1    -0.04  -0.08  -0.06    -0.01   0.00   0.01     0.03  -0.01  -0.03
    32   6     0.01  -0.02  -0.01    -0.01   0.00  -0.01     0.03  -0.01   0.04
    33   1    -0.01  -0.09   0.06    -0.01  -0.03   0.02     0.03   0.09  -0.06
    34   1     0.01  -0.03   0.03    -0.04   0.01   0.05     0.14  -0.06  -0.17
    35   6    -0.11  -0.09  -0.05    -0.01   0.00   0.01     0.01  -0.02  -0.02
    36   8     0.06   0.08  -0.02     0.01   0.00   0.00    -0.01   0.01   0.00
    37   1    -0.52   0.15   0.07    -0.02  -0.01   0.01    -0.05   0.06  -0.01
    38   1     0.15  -0.01  -0.03    -0.02   0.02  -0.02     0.10  -0.07   0.06
    39   8    -0.17  -0.06   0.17     0.00  -0.01   0.01    -0.02   0.01   0.02
    40  29     0.07   0.01  -0.07     0.00   0.00  -0.01     0.00   0.00  -0.01
    41  17     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.08   0.06  -0.03     0.02   0.02   0.00    -0.05  -0.06  -0.01
    45   6    -0.05   0.12  -0.04     0.01  -0.04  -0.03     0.00  -0.01  -0.01
    46   8     0.15  -0.01   0.01     0.01   0.01   0.00     0.01   0.00   0.00
    47   8    -0.27  -0.09   0.17    -0.01   0.00   0.03    -0.01   0.00   0.01
    48   1     0.05   0.02  -0.05     0.06   0.05   0.00     0.02   0.01   0.00
    49   7     0.03  -0.04   0.04     0.00  -0.01   0.04     0.00   0.00   0.01
    50   1    -0.02   0.13  -0.09     0.04  -0.06   0.09     0.01  -0.01   0.02
    51   1    -0.01  -0.03   0.10    -0.05   0.04  -0.13    -0.02   0.01  -0.03
    52   1    -0.06   0.13  -0.13     0.02  -0.03  -0.06     0.00   0.00  -0.02
    53   1     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    54   1     0.03   0.03   0.01     0.01   0.01   0.00     0.00   0.00   0.00
    55   1    -0.03  -0.25  -0.23     0.00  -0.02  -0.02     0.00  -0.02  -0.02
    56   1     0.01   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    57   1    -0.07  -0.02   0.16     0.05  -0.01  -0.01     0.01   0.00   0.01
                     64                     65                     66
                      A                      A                      A
 Frequencies --    834.4695               839.5858               849.3360
 Red. masses --      1.4667                 1.2686                 2.6064
 Frc consts  --      0.6017                 0.5269                 1.1078
 IR Inten    --     48.3081                 5.0592                 8.4303
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.04  -0.02   0.00     0.02  -0.02   0.07    -0.09   0.05   0.05
     2   6     0.04  -0.02   0.04     0.02  -0.01   0.05    -0.07   0.05  -0.01
     3   6    -0.03   0.00  -0.06     0.01  -0.01   0.03     0.07   0.01   0.10
     4   6     0.00   0.05   0.02    -0.02   0.02  -0.09    -0.01  -0.11  -0.08
     5   6     0.01   0.05  -0.01    -0.01   0.02  -0.05    -0.03  -0.11  -0.01
     6   6    -0.02  -0.02   0.04    -0.01   0.00  -0.02     0.04   0.04  -0.06
     7   6    -0.05  -0.05   0.01    -0.01   0.00  -0.01     0.17   0.11   0.01
     8   6    -0.02  -0.01   0.01     0.00   0.00  -0.01    -0.02   0.03   0.01
     9   1    -0.07  -0.06   0.10    -0.02   0.00   0.00     0.27   0.13  -0.20
    10   1     0.01   0.04   0.01    -0.04  -0.01  -0.01     0.23  -0.15   0.09
    11   1    -0.03   0.01  -0.18    -0.11   0.08  -0.47    -0.06   0.05   0.03
    12   1    -0.06   0.00  -0.13     0.01  -0.01   0.04     0.10   0.01   0.17
    13   1    -0.01   0.06  -0.27    -0.09   0.07  -0.38    -0.12  -0.07   0.18
    14   1     0.02   0.04   0.08     0.12  -0.09   0.48     0.03  -0.17   0.08
    15   1     0.07   0.04  -0.05     0.14  -0.09   0.50    -0.12  -0.15   0.29
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    23   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00  -0.01
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    32   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1    -0.02   0.00   0.01     0.00   0.00   0.00     0.02   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   8     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    40  29     0.01  -0.01  -0.01     0.00   0.00   0.00     0.01   0.00   0.00
    41  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   6    -0.01  -0.02  -0.03     0.00   0.01   0.01     0.00  -0.07  -0.07
    46   8     0.02   0.01  -0.01    -0.01   0.00   0.00     0.02   0.01  -0.01
    47   8     0.00   0.00   0.02     0.00   0.00   0.00    -0.02   0.01   0.02
    48   1     0.03   0.03  -0.02    -0.01  -0.01   0.01     0.10   0.10  -0.02
    49   7    -0.04   0.09   0.05     0.01  -0.02  -0.01    -0.11   0.05   0.03
    50   1     0.18  -0.47   0.49    -0.03   0.11  -0.11    -0.04  -0.33   0.28
    51   1     0.12   0.01  -0.03    -0.02   0.00   0.01    -0.05   0.04  -0.16
    52   1     0.02  -0.01  -0.09     0.00   0.00   0.03     0.02  -0.05  -0.15
    53   1     0.01  -0.01   0.00     0.00   0.00   0.00     0.01  -0.01   0.00
    54   1    -0.02  -0.02  -0.01     0.01   0.01   0.00    -0.02  -0.02  -0.01
    55   1     0.00  -0.01  -0.04     0.00   0.00   0.01     0.00   0.02  -0.01
    56   1     0.00   0.01  -0.01     0.00   0.00   0.00     0.00   0.01   0.00
    57   1     0.03   0.00  -0.51     0.00   0.00   0.13    -0.07  -0.02  -0.35
                     67                     68                     69
                      A                      A                      A
 Frequencies --    852.2953               881.9206               904.3952
 Red. masses --      3.8129                 2.3858                 1.9050
 Frc consts  --      1.6319                 1.0933                 0.9180
 IR Inten    --     11.5915                 6.6678                45.6025
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00  -0.01
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.03   0.04
     3   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.04   0.03  -0.12
     4   6     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.03   0.02
     5   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01  -0.01
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.01   0.06
     7   6     0.01   0.00   0.00     0.00   0.00   0.00    -0.03   0.05   0.16
     8   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.06   0.05
     9   1     0.01   0.00  -0.01     0.00   0.00  -0.01     0.02   0.09  -0.41
    10   1     0.01   0.00   0.00     0.00  -0.01   0.00     0.20  -0.49   0.35
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.02  -0.02
    12   1     0.00   0.00   0.01     0.00   0.00   0.00    -0.06   0.05  -0.22
    13   1     0.00   0.00   0.01     0.00   0.00   0.00    -0.02   0.05  -0.21
    14   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.01  -0.05   0.05
    15   1     0.00  -0.01   0.01     0.00   0.00   0.00    -0.06   0.03  -0.12
    16   1    -0.30  -0.12   0.17     0.05   0.11  -0.11     0.00   0.00   0.00
    17   6    -0.16  -0.05  -0.09     0.02   0.00   0.01     0.00   0.00   0.00
    18   6    -0.09  -0.01  -0.09     0.01   0.00   0.02     0.00   0.00   0.00
    19   6     0.10   0.00  -0.07    -0.01  -0.04   0.02     0.00   0.00   0.00
    20   1     0.39   0.00  -0.19     0.22   0.23  -0.16     0.00   0.00   0.00
    21   1    -0.03  -0.02  -0.09     0.00  -0.06   0.07     0.00   0.00   0.00
    22   1     0.06  -0.23   0.10     0.01   0.15  -0.16     0.00   0.00   0.00
    23   1    -0.06   0.01   0.00    -0.01   0.11   0.01     0.00   0.00   0.00
    24   1     0.05   0.10   0.01     0.15   0.27   0.02     0.00  -0.01   0.00
    25   6    -0.01  -0.10   0.08     0.01   0.07  -0.06     0.00   0.00   0.00
    26   6    -0.03   0.13   0.16    -0.01   0.00   0.01     0.00   0.00   0.00
    27   7     0.01  -0.01   0.00     0.10   0.14  -0.03     0.00   0.00   0.00
    28   6     0.23  -0.09  -0.14    -0.07  -0.18   0.04     0.00   0.00   0.00
    29   6     0.01   0.12   0.11     0.01   0.00   0.02     0.00   0.00   0.00
    30   1    -0.29  -0.02   0.26    -0.01   0.13  -0.09     0.00   0.00   0.00
    31   1    -0.17   0.06   0.07    -0.03   0.03   0.06     0.00   0.00   0.00
    32   6     0.03  -0.03   0.00    -0.11  -0.11  -0.07     0.00   0.00   0.00
    33   1     0.05   0.15   0.06    -0.01  -0.06   0.09     0.00   0.00   0.00
    34   1     0.24  -0.08   0.08     0.02  -0.23   0.60     0.00   0.00   0.00
    35   6    -0.05   0.02   0.08    -0.03   0.05   0.05     0.00   0.00   0.00
    36   8    -0.02   0.05  -0.04     0.01  -0.01   0.00     0.00   0.00   0.00
    37   1     0.05  -0.03  -0.03     0.06  -0.10   0.03    -0.01   0.00   0.00
    38   1    -0.15   0.11  -0.05    -0.21   0.07  -0.13     0.00   0.00   0.00
    39   8     0.00  -0.02  -0.01     0.03  -0.02  -0.03     0.00   0.00   0.00
    40  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1    -0.05  -0.04   0.01     0.06   0.14   0.01     0.00   0.00   0.00
    45   6     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.09  -0.08
    46   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01  -0.01
    47   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.05   0.01  -0.01
    48   1     0.00   0.00   0.00     0.00   0.00   0.00     0.17   0.17  -0.02
    49   7     0.00   0.00   0.00     0.00   0.00   0.00     0.03  -0.03  -0.01
    50   1    -0.01   0.00   0.00    -0.01   0.01  -0.01    -0.13   0.09  -0.16
    51   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.11   0.06  -0.16
    52   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.08  -0.17
    53   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    54   1     0.01   0.00   0.00     0.01   0.00   0.00     0.01   0.01   0.00
    55   1     0.01   0.03   0.04     0.00   0.01   0.02     0.00  -0.02   0.00
    56   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    57   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.08   0.00   0.15
                     70                     71                     72
                      A                      A                      A
 Frequencies --    907.3622               966.1696               982.0549
 Red. masses --      1.2483                 1.5559                 1.9562
 Frc consts  --      0.6055                 0.8557                 1.1115
 IR Inten    --      0.0852                 5.2494                55.5897
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.05   0.40  -0.30    -0.07   0.03   0.02     0.04  -0.01   0.01
    17   6    -0.01  -0.06   0.05    -0.04  -0.01  -0.01     0.03   0.01   0.01
    18   6    -0.01  -0.05   0.04    -0.01  -0.02  -0.03     0.00   0.01   0.00
    19   6     0.00   0.00   0.01     0.01   0.01   0.01     0.00  -0.01   0.01
    20   1     0.00   0.00   0.00    -0.19  -0.27   0.26    -0.19   0.07   0.00
    21   1     0.07   0.37  -0.28    -0.01  -0.02  -0.03    -0.02  -0.04   0.04
    22   1     0.01   0.04  -0.02     0.03   0.03   0.06     0.01   0.05  -0.03
    23   1     0.00   0.00   0.00    -0.17  -0.39   0.18    -0.36  -0.10   0.07
    24   1     0.00   0.00  -0.01     0.10   0.05   0.17     0.27   0.56   0.04
    25   6     0.00  -0.01   0.01     0.02  -0.01   0.02    -0.02   0.02   0.00
    26   6     0.01   0.06  -0.04     0.00   0.00   0.00     0.01  -0.02  -0.03
    27   7     0.00   0.00   0.00     0.00   0.05  -0.06     0.07  -0.06  -0.02
    28   6     0.00   0.00   0.00     0.08   0.04   0.11    -0.04   0.07  -0.01
    29   6     0.01   0.06  -0.05    -0.01  -0.01  -0.02    -0.01  -0.01  -0.02
    30   1    -0.05  -0.37   0.29     0.04  -0.01   0.01     0.04  -0.01  -0.04
    31   1    -0.01   0.00   0.00    -0.01   0.02   0.01    -0.22   0.02   0.16
    32   6     0.00   0.00   0.00    -0.07  -0.03  -0.07     0.12  -0.07  -0.02
    33   1    -0.05  -0.41   0.32    -0.01  -0.01  -0.03    -0.01  -0.05   0.00
    34   1     0.00   0.00   0.00     0.20  -0.10  -0.29    -0.09   0.11  -0.14
    35   6     0.00   0.00   0.00    -0.03   0.05   0.00    -0.06   0.02   0.16
    36   8     0.00   0.00   0.00     0.02  -0.02   0.01    -0.02   0.06  -0.06
    37   1     0.00   0.00   0.00    -0.02  -0.07   0.05     0.10  -0.16   0.02
    38   1     0.00   0.00   0.00    -0.14  -0.25   0.03    -0.05  -0.15   0.02
    39   8     0.00   0.00   0.00     0.01  -0.01  -0.01    -0.03  -0.04  -0.01
    40  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.01     0.31   0.41   0.14    -0.32  -0.16   0.13
    45   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    47   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    48   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    49   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    50   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00  -0.01
    51   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    52   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    53   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    54   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    55   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.04   0.04
    56   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    57   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.01   0.00   0.00
                     73                     74                     75
                      A                      A                      A
 Frequencies --    988.5977              1005.1832              1015.2007
 Red. masses --      1.4159                 1.4831                 2.6271
 Frc consts  --      0.8153                 0.8829                 1.5952
 IR Inten    --      8.1347                11.8288                79.2300
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.01   0.00   0.05     0.05  -0.14  -0.03
     2   6     0.00   0.00   0.00     0.02  -0.01   0.06    -0.05  -0.09   0.01
     3   6     0.00   0.00   0.00    -0.02   0.00  -0.04     0.00   0.05  -0.01
     4   6     0.00   0.00   0.00     0.01   0.00   0.06    -0.04  -0.05   0.02
     5   6     0.00   0.00   0.00     0.02  -0.02   0.04    -0.08   0.12   0.05
     6   6     0.00   0.00   0.00    -0.05   0.02  -0.15     0.18   0.10  -0.06
     7   6     0.00   0.00   0.00    -0.01  -0.01   0.01    -0.05   0.09   0.01
     8   6     0.00   0.00   0.00     0.00   0.01   0.03     0.01  -0.12   0.01
     9   1     0.00   0.00   0.00    -0.05  -0.01   0.01     0.13   0.11  -0.19
    10   1     0.00   0.00   0.00     0.13   0.00   0.05    -0.12  -0.18   0.05
    11   1     0.00   0.00   0.00    -0.07   0.07  -0.44    -0.27  -0.06  -0.02
    12   1     0.00   0.00   0.00     0.16  -0.12   0.67     0.23   0.10   0.09
    13   1     0.00   0.00   0.00    -0.01   0.04  -0.08    -0.07  -0.31  -0.08
    14   1     0.00   0.00   0.00    -0.10   0.13  -0.42    -0.19  -0.20  -0.09
    15   1     0.00   0.00   0.00     0.02   0.00  -0.11    -0.41   0.17   0.14
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6    -0.01  -0.08   0.06     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.00   0.08  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
    20   1    -0.04   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.09   0.46  -0.35     0.00   0.00   0.00     0.00   0.00   0.00
    22   1    -0.06  -0.42   0.34     0.00   0.00   0.00     0.00   0.00   0.00
    23   1    -0.01   0.06  -0.01     0.00   0.00   0.00    -0.01   0.00   0.00
    24   1     0.04   0.09  -0.02     0.00   0.00   0.00     0.01   0.02   0.00
    25   6     0.00   0.05  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    27   7     0.03   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   6    -0.02   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6    -0.01  -0.08   0.06     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.01  -0.10   0.07     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.01   0.01  -0.01     0.00   0.00   0.00    -0.01   0.01   0.00
    32   6    -0.02  -0.04   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.05   0.41  -0.34     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.07  -0.07   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    35   6     0.00   0.01  -0.01     0.00   0.00   0.00     0.00   0.01   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    38   1    -0.01  -0.04   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    39   8     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1    -0.05  -0.03   0.01     0.00   0.00   0.00    -0.01  -0.01   0.00
    45   6     0.00   0.00   0.00     0.01  -0.03  -0.01     0.00   0.06   0.06
    46   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    47   8     0.00   0.00   0.00    -0.01   0.00  -0.01    -0.01   0.00  -0.02
    48   1     0.00   0.00   0.00     0.05   0.06  -0.01    -0.15  -0.17   0.02
    49   7     0.00   0.00   0.00     0.01   0.00   0.00     0.03   0.04  -0.02
    50   1     0.00   0.00   0.00    -0.06   0.00  -0.04     0.28   0.04   0.11
    51   1     0.00   0.00   0.00     0.00   0.01   0.01    -0.03  -0.12   0.02
    52   1     0.00   0.00   0.00     0.00  -0.03  -0.04     0.01   0.07   0.00
    53   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    54   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01   0.00
    55   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    56   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    57   1     0.00   0.00   0.00     0.03   0.00   0.01    -0.12   0.03  -0.09
                     76                     77                     78
                      A                      A                      A
 Frequencies --   1023.9573              1038.7868              1048.9020
 Red. masses --      3.0335                 3.2848                 4.0967
 Frc consts  --      1.8739                 2.0884                 2.6556
 IR Inten    --      0.7209                 4.5264               237.5697
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.06  -0.02     0.09  -0.15  -0.05     0.00  -0.01   0.00
     2   6    -0.05  -0.10  -0.02    -0.04   0.25   0.05     0.00   0.02   0.00
     3   6     0.02  -0.06   0.01     0.01  -0.02   0.00     0.00  -0.01   0.00
     4   6    -0.16   0.14   0.06     0.12  -0.15  -0.06     0.00   0.00   0.00
     5   6    -0.02   0.03   0.01    -0.03   0.18   0.05     0.00   0.01   0.00
     6   6     0.20   0.09  -0.03    -0.08  -0.04   0.01    -0.01   0.00   0.00
     7   6     0.07  -0.11  -0.02     0.01  -0.08  -0.01     0.00  -0.01  -0.01
     8   6     0.01   0.16   0.01     0.01   0.09   0.00     0.01   0.02   0.01
     9   1    -0.22  -0.15   0.26    -0.12  -0.10   0.17    -0.05  -0.01   0.02
    10   1     0.21   0.26  -0.07     0.05   0.15  -0.05     0.02   0.03  -0.01
    11   1    -0.09  -0.11   0.04    -0.30   0.29   0.13    -0.01   0.02   0.01
    12   1     0.20   0.12  -0.08    -0.07  -0.05   0.05    -0.01   0.00   0.00
    13   1    -0.10  -0.24   0.03    -0.07  -0.38  -0.07    -0.01  -0.03   0.01
    14   1    -0.16   0.13   0.11    -0.02  -0.36  -0.05     0.00  -0.01   0.01
    15   1    -0.03   0.05   0.00    -0.21   0.21   0.05     0.00   0.01  -0.01
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.11   0.09
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.03   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.12  -0.13
    19   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.17   0.05   0.05
    20   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.10  -0.02  -0.03
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.05  -0.20
    22   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.18   0.10  -0.01
    23   1     0.01   0.00   0.00     0.02   0.00   0.00    -0.21  -0.01   0.01
    24   1    -0.01  -0.02   0.00    -0.01  -0.03   0.00     0.14   0.36  -0.03
    25   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.02   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.02   0.00
    27   7     0.00   0.00   0.00     0.00   0.00   0.00     0.04  -0.05  -0.01
    28   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01  -0.04
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.16   0.08   0.09
    30   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.07  -0.06
    31   1     0.01  -0.01   0.01     0.02  -0.02   0.01    -0.24   0.23  -0.19
    32   6     0.00   0.00   0.00     0.00   0.00   0.00     0.03   0.00   0.03
    33   1     0.00   0.00   0.00     0.00   0.00  -0.01     0.14  -0.03   0.22
    34   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.06   0.07  -0.01
    35   6     0.01  -0.01   0.01     0.01  -0.02   0.01    -0.14   0.21  -0.19
    36   8     0.00   0.01  -0.01    -0.01   0.01  -0.01     0.07  -0.13   0.14
    37   1     0.01  -0.01   0.00     0.01  -0.01   0.00    -0.15   0.19   0.04
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.05  -0.08   0.06
    39   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.02   0.01
    40  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.01   0.01   0.00     0.02   0.02   0.00    -0.24  -0.16   0.07
    45   6     0.00  -0.08  -0.08    -0.01  -0.04  -0.04     0.03  -0.02   0.00
    46   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    47   8     0.01   0.01   0.02     0.01   0.00   0.01    -0.01   0.01  -0.01
    48   1     0.21   0.23  -0.02     0.12   0.13  -0.01     0.03   0.04   0.00
    49   7    -0.04  -0.05   0.03    -0.02  -0.03   0.02     0.00  -0.01   0.01
    50   1    -0.40  -0.07  -0.14    -0.24  -0.05  -0.08    -0.04   0.00  -0.01
    51   1     0.05   0.16  -0.02     0.06   0.09   0.01     0.01   0.02   0.01
    52   1    -0.01  -0.09  -0.01    -0.01  -0.05   0.01     0.01  -0.02   0.01
    53   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    54   1     0.01   0.01   0.00     0.01   0.01   0.00     0.03   0.01  -0.01
    55   1     0.00  -0.01   0.00     0.00   0.00   0.00    -0.02  -0.09  -0.09
    56   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    57   1     0.15  -0.03   0.10     0.11  -0.02   0.06    -0.03  -0.01   0.00
                     79                     80                     81
                      A                      A                      A
 Frequencies --   1051.0125              1051.6258              1066.4946
 Red. masses --      2.9439                 1.7462                 1.3144
 Frc consts  --      1.9160                 1.1378                 0.8808
 IR Inten    --     71.2637                56.2523                 0.5115
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.01   0.00     0.00   0.01   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   6     0.00   0.01   0.00     0.00   0.01   0.00     0.00   0.00   0.00
     9   1    -0.02  -0.01   0.01    -0.02   0.00   0.01     0.00   0.00   0.00
    10   1     0.01   0.02  -0.01     0.01   0.01   0.00     0.00   0.00   0.00
    11   1    -0.01   0.01   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   1     0.00  -0.01   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00  -0.01
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    16   1    -0.06  -0.31   0.21     0.05   0.33  -0.26    -0.06  -0.41   0.31
    17   6    -0.02   0.04  -0.06    -0.01  -0.06   0.05     0.00   0.07  -0.06
    18   6    -0.02   0.07   0.19     0.00   0.12   0.01     0.00  -0.03   0.02
    19   6     0.17  -0.06  -0.05     0.07  -0.04  -0.02    -0.01  -0.08   0.07
    20   1     0.00   0.01  -0.03     0.03   0.00  -0.02    -0.03   0.00   0.00
    21   1     0.07   0.42  -0.06    -0.11  -0.32   0.35     0.06   0.21  -0.16
    22   1     0.18  -0.07  -0.04     0.07   0.01  -0.08     0.06   0.47  -0.35
    23   1    -0.06   0.05  -0.01    -0.06   0.00   0.00     0.02   0.03  -0.01
    24   1     0.05   0.15  -0.03     0.04   0.11   0.00    -0.01  -0.01  -0.01
    25   6     0.02  -0.01   0.00     0.01  -0.01   0.00     0.00   0.00   0.00
    26   6    -0.01  -0.04   0.07     0.00   0.08  -0.05     0.01   0.06  -0.05
    27   7     0.02  -0.02   0.01     0.01  -0.02   0.00     0.01   0.01   0.00
    28   6     0.02   0.01  -0.03     0.01   0.00  -0.02     0.00   0.01   0.00
    29   6    -0.15   0.00  -0.15    -0.06  -0.08   0.02    -0.01  -0.03   0.01
    30   1     0.05   0.33  -0.23    -0.09  -0.39   0.31    -0.03  -0.37   0.30
    31   1    -0.11   0.12  -0.10    -0.08   0.08  -0.07     0.02  -0.01   0.00
    32   6     0.00  -0.02   0.02     0.01   0.00   0.01    -0.01  -0.01   0.00
    33   1    -0.19  -0.37   0.12    -0.01   0.32  -0.31     0.02   0.15  -0.14
    34   1     0.03   0.00  -0.01    -0.01   0.02   0.00     0.03  -0.02  -0.01
    35   6    -0.07   0.10  -0.10    -0.05   0.07  -0.06     0.00  -0.01   0.00
    36   8     0.03  -0.07   0.07     0.02  -0.05   0.05     0.00   0.00   0.00
    37   1    -0.08   0.10   0.01    -0.05   0.07   0.01     0.00   0.00   0.00
    38   1     0.02  -0.02   0.02     0.01  -0.01   0.02    -0.01  -0.01   0.00
    39   8     0.01   0.00   0.01     0.00  -0.01   0.00     0.00   0.00   0.00
    40  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1    -0.11  -0.09   0.02    -0.08  -0.05   0.02     0.00   0.00  -0.01
    45   6     0.01  -0.01   0.00     0.01  -0.01   0.00     0.00   0.00   0.00
    46   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    47   8    -0.01   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    48   1     0.01   0.02   0.00     0.01   0.01   0.00     0.00   0.00   0.00
    49   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    50   1    -0.02   0.00  -0.01    -0.01   0.00   0.00     0.00   0.00   0.00
    51   1     0.00   0.01   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    52   1     0.00  -0.01   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    53   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    54   1     0.01   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    55   1    -0.01  -0.04  -0.04    -0.01  -0.03  -0.03     0.00   0.00   0.00
    56   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    57   1    -0.02  -0.01   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
                     82                     83                     84
                      A                      A                      A
 Frequencies --   1067.5088              1069.5659              1086.1659
 Red. masses --      1.3584                 1.3534                 2.2125
 Frc consts  --      0.9120                 0.9122                 1.5379
 IR Inten    --      0.2266                 1.1807                15.9728
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.01   0.06    -0.03   0.02  -0.11     0.00   0.00   0.00
     2   6    -0.01   0.01  -0.06     0.02  -0.01   0.09     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   6     0.03  -0.02   0.10     0.01  -0.01   0.04     0.00   0.00   0.00
     5   6    -0.03   0.02  -0.11    -0.02   0.02  -0.06     0.00   0.00   0.00
     6   6     0.00  -0.01   0.01     0.01  -0.01   0.05     0.00   0.00   0.00
     7   6     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   6     0.00   0.01   0.00     0.00   0.00   0.01     0.00   0.00   0.00
     9   1     0.00  -0.01   0.02    -0.01   0.00   0.01     0.00   0.00   0.00
    10   1     0.01   0.02   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    11   1     0.08  -0.05   0.32    -0.13   0.09  -0.50     0.00   0.00   0.00
    12   1    -0.01   0.00  -0.07    -0.06   0.03  -0.22     0.00   0.00   0.00
    13   1    -0.09   0.06  -0.34     0.16  -0.12   0.62     0.00   0.00   0.00
    14   1    -0.13   0.11  -0.53    -0.07   0.04  -0.25     0.00   0.00   0.00
    15   1     0.15  -0.11   0.62     0.08  -0.06   0.36     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.14   0.28   0.42
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.10   0.09   0.12
    18   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.07  -0.03  -0.05
    19   6     0.00   0.00   0.00     0.00   0.00   0.00     0.12  -0.04  -0.02
    20   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.00  -0.01
    21   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.35   0.01  -0.11
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.16   0.00  -0.01
    23   1     0.00   0.00   0.00     0.00   0.00   0.00     0.05   0.06  -0.02
    24   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.02  -0.02
    25   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.00   0.02
    26   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.06  -0.11  -0.15
    27   7     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01   0.01
    28   6     0.00   0.00   0.00     0.00   0.00   0.00     0.03   0.01  -0.02
    29   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.06   0.06
    30   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.42  -0.11  -0.21
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00  -0.01
    32   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.03   0.01
    33   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.24   0.24   0.30
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.10  -0.05  -0.03
    35   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01  -0.01
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.02  -0.01
    38   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.00  -0.01
    39   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01   0.00
    40  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01  -0.01
    45   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    47   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    48   1     0.01   0.01   0.00     0.01   0.01   0.00     0.00   0.00   0.00
    49   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    50   1    -0.01   0.00   0.00    -0.01   0.00  -0.01     0.00   0.00   0.00
    51   1    -0.01   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    52   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    53   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    54   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    55   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    56   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    57   1     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     85                     86                     87
                      A                      A                      A
 Frequencies --   1096.2499              1099.3595              1113.6015
 Red. masses --      2.9883                 2.3269                 3.0155
 Frc consts  --      2.1159                 1.6569                 2.2033
 IR Inten    --    200.4851                61.8255               166.6073
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.00   0.00     0.00   0.00   0.00    -0.02   0.06   0.02
     2   6     0.00  -0.02  -0.03     0.00   0.01   0.00     0.04  -0.06   0.01
     3   6    -0.01   0.02   0.05     0.00  -0.01  -0.01    -0.04   0.09  -0.04
     4   6     0.02  -0.01  -0.02     0.00   0.00   0.00     0.02  -0.05   0.00
     5   6    -0.01  -0.01  -0.01     0.00   0.00   0.00    -0.04   0.04   0.02
     6   6    -0.01   0.01   0.01     0.00   0.00   0.00     0.04  -0.07  -0.03
     7   6    -0.12   0.11  -0.15     0.02  -0.02   0.02    -0.01   0.02   0.04
     8   6     0.19  -0.05   0.23    -0.03   0.01  -0.03     0.18   0.05  -0.06
     9   1    -0.17   0.11  -0.12     0.01  -0.02   0.02     0.20   0.04  -0.06
    10   1    -0.16   0.10  -0.15     0.04  -0.01   0.02    -0.46  -0.08  -0.06
    11   1     0.01  -0.04   0.09     0.00   0.01  -0.01     0.11  -0.06  -0.11
    12   1    -0.05   0.06  -0.04     0.00   0.00   0.01     0.16  -0.33  -0.05
    13   1     0.07   0.07   0.02    -0.01  -0.02   0.00     0.05   0.19  -0.02
    14   1     0.09   0.05   0.02    -0.01  -0.01   0.00    -0.01  -0.06  -0.06
    15   1    -0.05  -0.02   0.06     0.02   0.00  -0.01    -0.23   0.07   0.02
    16   1     0.00   0.00   0.02     0.04  -0.03   0.07     0.03  -0.02  -0.01
    17   6     0.01   0.01   0.01     0.04   0.03   0.03     0.01   0.00   0.01
    18   6     0.00   0.00   0.01    -0.02   0.00   0.06    -0.01   0.01   0.02
    19   6     0.01   0.00   0.00     0.02  -0.03  -0.03     0.00  -0.01  -0.01
    20   1     0.05  -0.02   0.01     0.42  -0.16   0.05     0.08  -0.04   0.00
    21   1    -0.01   0.04  -0.02    -0.05   0.21  -0.09    -0.03   0.03   0.00
    22   1     0.00  -0.01  -0.01    -0.03  -0.09  -0.13    -0.03  -0.04  -0.06
    23   1    -0.01  -0.05   0.01    -0.24  -0.42   0.13    -0.06  -0.08   0.03
    24   1    -0.02  -0.04   0.02     0.03  -0.02   0.13     0.04   0.05   0.03
    25   6     0.00   0.01  -0.01    -0.02   0.03  -0.07    -0.01  -0.01  -0.01
    26   6     0.00   0.00   0.00    -0.02   0.00   0.00     0.00   0.01   0.01
    27   7    -0.02  -0.01  -0.01    -0.07  -0.06  -0.07     0.00   0.00  -0.02
    28   6     0.00  -0.02   0.01    -0.02  -0.13   0.05     0.00  -0.01  -0.01
    29   6     0.00   0.00   0.01     0.02   0.00   0.04     0.01   0.00   0.01
    30   1    -0.03  -0.01   0.00    -0.17  -0.01  -0.01    -0.04   0.01   0.00
    31   1     0.01  -0.02   0.02    -0.07  -0.01   0.03    -0.03   0.01  -0.03
    32   6     0.03   0.03  -0.02     0.12   0.19  -0.05     0.00   0.01   0.02
    33   1     0.00   0.02   0.00     0.02   0.09  -0.02     0.03  -0.02  -0.01
    34   1    -0.04   0.01   0.04    -0.31   0.14   0.21    -0.07   0.05   0.01
    35   6     0.01   0.00   0.01     0.02   0.03   0.01    -0.01  -0.02  -0.02
    36   8     0.00   0.01  -0.01     0.01   0.00   0.00     0.00  -0.01   0.01
    37   1     0.03  -0.05   0.01     0.00  -0.07   0.04    -0.02   0.06  -0.02
    38   1     0.03   0.03  -0.02     0.03   0.07   0.01    -0.04  -0.05   0.05
    39   8    -0.01  -0.01  -0.01    -0.05  -0.04   0.01     0.01   0.02   0.01
    40  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.03   0.03   0.01     0.13   0.22   0.11     0.01   0.05   0.04
    45   6     0.06  -0.10   0.02     0.02   0.01   0.01    -0.19   0.08  -0.10
    46   8     0.01   0.01  -0.02    -0.01   0.00   0.00    -0.01  -0.01   0.02
    47   8    -0.08   0.03  -0.06    -0.01   0.00   0.00     0.14  -0.05   0.07
    48   1     0.19   0.19  -0.04    -0.03  -0.03   0.00     0.04   0.02   0.02
    49   7    -0.01   0.01   0.02     0.00   0.00   0.00    -0.09  -0.05   0.05
    50   1    -0.48  -0.15  -0.14     0.10   0.03   0.03    -0.29  -0.09  -0.04
    51   1     0.37  -0.05   0.32    -0.06   0.01  -0.05     0.31   0.05   0.10
    52   1    -0.02  -0.10  -0.10     0.02   0.01   0.02    -0.16   0.06  -0.01
    53   1    -0.01   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    54   1    -0.01  -0.01   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    55   1     0.00   0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    56   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    57   1    -0.09  -0.02  -0.16     0.01   0.00   0.03    -0.03  -0.06   0.03
                     88                     89                     90
                      A                      A                      A
 Frequencies --   1118.4750              1125.8456              1143.0263
 Red. masses --      1.9249                 1.9493                 5.6589
 Frc consts  --      1.4188                 1.4558                 4.3560
 IR Inten    --     58.0858                66.0898               837.1905
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.06  -0.10  -0.03     0.00   0.00   0.00    -0.01   0.01   0.01
     2   6    -0.04  -0.02   0.01     0.00  -0.01   0.00     0.01   0.00   0.02
     3   6     0.00   0.00  -0.02     0.00   0.01  -0.01    -0.01   0.02  -0.06
     4   6     0.03   0.02   0.00     0.01   0.00   0.00     0.00  -0.01   0.02
     5   6     0.04  -0.11  -0.03     0.00   0.00   0.00    -0.01   0.00   0.00
     6   6    -0.07   0.15   0.04     0.00   0.00   0.00     0.00  -0.01  -0.01
     7   6     0.00   0.01   0.02     0.01   0.00   0.02     0.02  -0.02   0.05
     8   6     0.06   0.01  -0.03     0.04   0.02  -0.03     0.18   0.09  -0.15
     9   1     0.05   0.02  -0.05     0.03   0.00  -0.01     0.01  -0.01  -0.08
    10   1    -0.12  -0.06   0.00    -0.09  -0.02  -0.01    -0.29  -0.06  -0.03
    11   1    -0.32   0.01   0.06    -0.01   0.00  -0.02     0.02   0.01  -0.06
    12   1    -0.30   0.71   0.21     0.00   0.01   0.01     0.03  -0.07   0.02
    13   1     0.08  -0.09  -0.04     0.01   0.02  -0.01    -0.02   0.02  -0.04
    14   1     0.18   0.23  -0.03     0.01   0.01  -0.01    -0.01   0.01  -0.05
    15   1     0.09  -0.13  -0.04    -0.02   0.00   0.00    -0.03   0.01  -0.02
    16   1     0.01  -0.01  -0.01    -0.18   0.09   0.07     0.07  -0.04  -0.02
    17   6     0.00   0.00   0.00    -0.07  -0.02  -0.03     0.03   0.01   0.01
    18   6     0.00   0.00   0.01     0.05  -0.05  -0.06    -0.03   0.02   0.01
    19   6     0.00   0.00   0.00     0.03   0.04   0.05    -0.01  -0.01  -0.02
    20   1     0.02  -0.01   0.00    -0.18   0.11   0.03    -0.05   0.01   0.00
    21   1    -0.02   0.01   0.00     0.26  -0.08  -0.03    -0.16   0.02   0.00
    22   1    -0.01  -0.02  -0.02     0.18   0.22   0.32    -0.08  -0.09  -0.14
    23   1    -0.02  -0.02   0.01     0.05   0.13  -0.07     0.09   0.07  -0.02
    24   1     0.01   0.02   0.01    -0.08  -0.06  -0.08    -0.04  -0.07  -0.02
    25   6     0.00   0.00   0.00     0.04   0.04   0.03    -0.01  -0.02   0.00
    26   6     0.00   0.00   0.00     0.02  -0.03  -0.04    -0.01   0.01   0.01
    27   7     0.00   0.00   0.00    -0.03  -0.04   0.03     0.00   0.03   0.02
    28   6     0.00   0.00  -0.01     0.01  -0.05   0.08     0.01   0.04  -0.02
    29   6     0.01   0.00   0.00    -0.08  -0.01  -0.01     0.04   0.00   0.00
    30   1    -0.02   0.00   0.00     0.22  -0.05  -0.01    -0.10   0.02   0.01
    31   1    -0.01   0.00  -0.01    -0.04   0.00   0.05     0.13   0.01   0.03
    32   6     0.00   0.00   0.01     0.06   0.08  -0.11    -0.02  -0.06   0.02
    33   1     0.01  -0.01  -0.01    -0.23   0.16   0.11     0.12  -0.10  -0.08
    34   1    -0.02   0.02   0.00     0.19  -0.20   0.10     0.03   0.01  -0.07
    35   6     0.00  -0.01   0.00    -0.03   0.07   0.01     0.06   0.06   0.02
    36   8     0.00   0.00   0.00     0.01   0.00   0.01    -0.01   0.03  -0.02
    37   1    -0.01   0.02  -0.01     0.07  -0.15   0.06     0.05  -0.12   0.04
    38   1    -0.02  -0.03   0.02     0.13   0.36  -0.23     0.03  -0.10   0.03
    39   8     0.00   0.01   0.00    -0.02  -0.03   0.00    -0.03  -0.05  -0.01
    40  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.01   0.02   0.01    -0.12  -0.18  -0.07     0.04   0.01  -0.03
    45   6    -0.05   0.04  -0.03     0.01   0.02  -0.01     0.39   0.12   0.04
    46   8    -0.01  -0.01   0.01    -0.01  -0.01   0.01    -0.15  -0.11   0.08
    47   8     0.04  -0.02   0.02     0.01   0.00   0.00    -0.15   0.04  -0.06
    48   1    -0.02  -0.02   0.01    -0.01  -0.01   0.01    -0.12  -0.09   0.08
    49   7    -0.03  -0.02   0.01    -0.03  -0.02   0.01    -0.19  -0.08   0.07
    50   1    -0.03  -0.02   0.01    -0.01  -0.01   0.02     0.10  -0.08   0.24
    51   1     0.08   0.01   0.00     0.05   0.02  -0.02     0.18   0.10  -0.17
    52   1    -0.04   0.04  -0.01     0.00   0.02   0.01     0.30   0.11   0.06
    53   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    54   1     0.00   0.00   0.00     0.01   0.00   0.00     0.01   0.01   0.00
    55   1     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.01   0.01
    56   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    57   1    -0.03  -0.02   0.02    -0.02  -0.02   0.02    -0.11  -0.08   0.12
                     91                     92                     93
                      A                      A                      A
 Frequencies --   1159.1678              1168.0628              1172.7087
 Red. masses --      1.5989                 2.9168                 1.8300
 Frc consts  --      1.2658                 2.3447                 1.4828
 IR Inten    --     31.5963                47.5583                22.8955
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.03   0.00   0.01
     2   6     0.00   0.00   0.00     0.00  -0.03   0.01     0.01   0.10   0.01
     3   6     0.00   0.00   0.00     0.00   0.05  -0.03     0.07  -0.11  -0.03
     4   6     0.00   0.00   0.00     0.03  -0.01   0.00    -0.07   0.04   0.03
     5   6     0.00   0.00   0.00    -0.01  -0.02   0.00     0.03   0.01  -0.01
     6   6     0.00   0.00   0.00     0.00   0.01   0.00     0.00  -0.01   0.00
     7   6     0.00   0.00   0.00     0.04  -0.05   0.03    -0.04   0.05   0.01
     8   6     0.01   0.00   0.00     0.03   0.04  -0.09     0.14  -0.04   0.00
     9   1    -0.02   0.00  -0.01     0.15  -0.05   0.06    -0.39   0.05  -0.22
    10   1     0.01   0.00   0.00    -0.34  -0.02  -0.09     0.21  -0.09   0.11
    11   1     0.01   0.00   0.00    -0.07  -0.02  -0.02     0.21   0.08  -0.02
    12   1     0.00  -0.01   0.00     0.00   0.02   0.03     0.00  -0.01  -0.01
    13   1    -0.01  -0.01   0.00     0.04   0.08  -0.02    -0.24  -0.30   0.01
    14   1    -0.01  -0.01   0.00     0.06   0.05  -0.03    -0.24  -0.17   0.02
    15   1     0.01   0.00   0.00    -0.12   0.00   0.01     0.40  -0.03  -0.09
    16   1    -0.13   0.08   0.06    -0.01   0.01   0.01     0.00   0.00   0.00
    17   6    -0.05   0.00  -0.01    -0.01   0.00   0.00     0.00   0.00   0.00
    18   6     0.08  -0.02  -0.02     0.01   0.00   0.00     0.00   0.00   0.00
    19   6     0.02   0.02   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    20   1     0.21  -0.03  -0.08     0.02   0.00  -0.01    -0.01   0.00   0.00
    21   1     0.39  -0.07   0.04     0.04  -0.01   0.01    -0.01   0.00   0.00
    22   1     0.14   0.17   0.25     0.01   0.01   0.02     0.00   0.00   0.00
    23   1    -0.14  -0.18   0.08     0.00  -0.01   0.01     0.00   0.00   0.00
    24   1     0.10   0.11   0.09     0.00   0.00   0.01     0.00   0.00   0.00
    25   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.03  -0.02  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    27   7     0.02   0.01  -0.04     0.00   0.01   0.00     0.00   0.00   0.00
    28   6    -0.04  -0.01  -0.08     0.00   0.00  -0.01     0.00   0.00   0.00
    29   6    -0.08   0.02   0.02    -0.01   0.00   0.00     0.00   0.00   0.00
    30   1     0.21  -0.04  -0.01     0.02   0.00   0.00    -0.01   0.00   0.00
    31   1    -0.03   0.01  -0.06     0.03   0.01   0.00     0.00   0.00   0.00
    32   6    -0.02   0.00   0.10     0.00  -0.01   0.01     0.00   0.00   0.00
    33   1    -0.27   0.21   0.22    -0.03   0.02   0.02     0.01  -0.01  -0.01
    34   1    -0.22   0.16   0.04    -0.03   0.03   0.00     0.01  -0.01   0.00
    35   6     0.04  -0.07  -0.02     0.02   0.01   0.00     0.00   0.00   0.00
    36   8    -0.01  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    37   1    -0.10   0.23  -0.10     0.00  -0.01   0.00     0.01   0.00   0.00
    38   1    -0.23  -0.16   0.18    -0.01  -0.04   0.03    -0.01   0.01  -0.01
    39   8     0.01   0.03   0.00    -0.01  -0.01   0.00     0.00   0.00   0.00
    40  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.05   0.13   0.08     0.02   0.02   0.00    -0.01  -0.01   0.00
    45   6     0.04   0.01   0.00    -0.08  -0.16   0.23    -0.07   0.02   0.03
    46   8    -0.02  -0.02   0.01     0.12   0.13  -0.05     0.03   0.03   0.00
    47   8    -0.02   0.00  -0.01    -0.08   0.04  -0.06     0.02  -0.01  -0.01
    48   1     0.00   0.00   0.01    -0.22  -0.25  -0.02    -0.18  -0.20   0.03
    49   7    -0.01   0.00   0.00    -0.04  -0.03   0.01    -0.05  -0.03   0.00
    50   1     0.02  -0.01   0.02    -0.14  -0.09  -0.01     0.08   0.00   0.05
    51   1     0.00   0.00   0.01     0.23   0.07  -0.51     0.05  -0.03  -0.28
    52   1     0.04   0.01  -0.01    -0.07  -0.16   0.34    -0.08   0.04  -0.09
    53   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    54   1    -0.01   0.00   0.00     0.01   0.01   0.00    -0.01   0.00   0.00
    55   1     0.00  -0.01  -0.01     0.00  -0.01  -0.01     0.00   0.01   0.01
    56   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    57   1    -0.01   0.00   0.01     0.17  -0.02   0.07    -0.14  -0.03   0.01
                     94                     95                     96
                      A                      A                      A
 Frequencies --   1190.6255              1207.8176              1210.7905
 Red. masses --      1.9198                 1.7366                 1.2150
 Frc consts  --      1.6034                 1.4926                 1.0495
 IR Inten    --    105.5545               182.1521                18.6340
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00    -0.01   0.00  -0.01     0.00   0.00   0.00
     8   6     0.00   0.00   0.01     0.03   0.02   0.01    -0.01  -0.01   0.00
     9   1    -0.01   0.00   0.00    -0.03   0.00   0.00     0.02   0.00   0.00
    10   1     0.03   0.00   0.01     0.05   0.01   0.01    -0.02  -0.01   0.00
    11   1     0.00   0.00   0.00    -0.02   0.00   0.01     0.01   0.00   0.00
    12   1     0.00   0.00   0.00     0.00  -0.01  -0.01     0.00   0.00   0.00
    13   1     0.00  -0.01   0.00     0.01   0.02   0.00    -0.01  -0.01   0.00
    14   1     0.00   0.00   0.00     0.02   0.02   0.00    -0.01  -0.01   0.00
    15   1     0.01   0.00   0.00    -0.03   0.00   0.01     0.01   0.00   0.00
    16   1    -0.08   0.07   0.07     0.14  -0.14  -0.15     0.24  -0.23  -0.26
    17   6    -0.02   0.01   0.01     0.02  -0.02  -0.02     0.03  -0.03  -0.03
    18   6     0.04   0.00   0.00    -0.02   0.00  -0.01    -0.01  -0.01   0.00
    19   6     0.00  -0.01  -0.01     0.02   0.02   0.03     0.03   0.04   0.05
    20   1     0.13  -0.03  -0.05    -0.03   0.00   0.00     0.06   0.01  -0.03
    21   1     0.16  -0.01   0.02    -0.11  -0.01  -0.01    -0.05   0.01  -0.02
    22   1    -0.01  -0.01  -0.02     0.14   0.18   0.25     0.27   0.33   0.48
    23   1     0.18   0.03  -0.01    -0.10   0.02   0.01     0.05  -0.04   0.01
    24   1    -0.12  -0.21   0.00     0.07   0.16  -0.01    -0.04  -0.09   0.02
    25   6     0.00  -0.01  -0.03     0.01   0.00   0.02    -0.01   0.01   0.00
    26   6     0.02   0.00   0.00    -0.03   0.00   0.00    -0.05   0.00  -0.01
    27   7    -0.04   0.04   0.02     0.03  -0.02   0.00    -0.02   0.01   0.00
    28   6    -0.02   0.01  -0.06     0.00   0.01   0.00    -0.01  -0.01  -0.02
    29   6    -0.02   0.02   0.02     0.01  -0.01  -0.01     0.00  -0.01  -0.01
    30   1     0.09  -0.01   0.01    -0.26   0.01  -0.03    -0.44   0.01  -0.06
    31   1     0.22   0.05   0.05     0.21   0.07  -0.05    -0.06  -0.01   0.01
    32   6     0.02  -0.11   0.02    -0.05   0.04   0.04     0.03  -0.03   0.00
    33   1    -0.10   0.10   0.10     0.06  -0.08  -0.06     0.08  -0.08  -0.09
    34   1    -0.24   0.20  -0.07     0.11  -0.08   0.02    -0.10   0.07   0.00
    35   6     0.04   0.17   0.00     0.15   0.05  -0.03    -0.05   0.00   0.01
    36   8     0.00   0.04   0.00    -0.01   0.01  -0.01     0.00   0.00   0.00
    37   1     0.15  -0.43   0.19     0.00   0.04  -0.02     0.01  -0.05   0.02
    38   1     0.38  -0.34   0.10    -0.35   0.11   0.03     0.16  -0.10   0.03
    39   8    -0.07  -0.10   0.00    -0.08  -0.08   0.01     0.02   0.02   0.00
    40  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.17   0.10  -0.07    -0.11  -0.06   0.04     0.09   0.07  -0.01
    45   6    -0.05   0.00  -0.02    -0.04  -0.03   0.00     0.01   0.01   0.00
    46   8     0.01   0.00  -0.01     0.01   0.01  -0.02     0.00   0.00   0.01
    47   8     0.03  -0.01   0.01     0.01   0.00   0.00     0.00   0.00   0.00
    48   1     0.06   0.06  -0.01     0.22   0.22  -0.03    -0.10  -0.10   0.01
    49   7     0.01   0.00  -0.01    -0.03  -0.02  -0.03     0.02   0.01   0.01
    50   1     0.05   0.03   0.00     0.38   0.09   0.13    -0.18  -0.04  -0.06
    51   1    -0.04  -0.01   0.07    -0.07   0.00   0.21     0.03   0.00  -0.09
    52   1    -0.06  -0.01   0.00    -0.13  -0.07   0.18     0.05   0.03  -0.09
    53   1     0.00   0.01   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    54   1     0.02   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    55   1     0.00   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    56   1     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    57   1    -0.03   0.00   0.01    -0.07   0.00   0.13     0.03   0.00  -0.06
                     97                     98                     99
                      A                      A                      A
 Frequencies --   1218.7005              1228.3474              1242.8454
 Red. masses --      1.4913                 1.1508                 1.1592
 Frc consts  --      1.3050                 1.0231                 1.0549
 IR Inten    --     40.0810                25.2752                 0.5464
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.03   0.01  -0.01     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.03  -0.01   0.00     0.00   0.00   0.00
     3   6     0.01   0.00  -0.01    -0.02  -0.01   0.03     0.00   0.00   0.00
     4   6     0.00   0.00   0.00     0.03   0.01  -0.01     0.00   0.00   0.00
     5   6     0.00   0.00   0.00    -0.02   0.00   0.01     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00  -0.02   0.00     0.00   0.00   0.00
     7   6    -0.01   0.00   0.00    -0.01  -0.01  -0.02     0.00   0.00   0.00
     8   6     0.05   0.03  -0.01     0.05   0.00   0.01     0.00   0.00   0.00
     9   1    -0.01   0.00  -0.01    -0.28  -0.02  -0.02     0.00   0.00   0.00
    10   1    -0.06   0.00  -0.01     0.52   0.05   0.12     0.00   0.00   0.00
    11   1     0.02   0.00  -0.01    -0.27   0.01   0.09     0.00   0.00   0.00
    12   1     0.00   0.01   0.00     0.06  -0.15  -0.05     0.00   0.00   0.00
    13   1    -0.02  -0.03   0.00     0.22   0.26   0.01     0.00   0.00   0.00
    14   1    -0.02  -0.02   0.00     0.23   0.27   0.01     0.00   0.00   0.00
    15   1     0.02   0.00  -0.01    -0.33   0.03   0.10     0.00   0.00   0.00
    16   1     0.02  -0.01  -0.01     0.00   0.00   0.00     0.32  -0.30  -0.32
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.04  -0.03  -0.03
    18   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.07   0.00   0.00
    19   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    20   1     0.01   0.02  -0.02     0.00   0.01   0.00     0.04  -0.03   0.01
    21   1     0.03   0.01   0.00     0.01   0.00   0.00    -0.46   0.04  -0.07
    22   1     0.02   0.02   0.04     0.00   0.00   0.00     0.01   0.01   0.01
    23   1     0.07  -0.03   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    24   1    -0.05  -0.13   0.02    -0.01  -0.02   0.00    -0.01  -0.01  -0.01
    25   6    -0.01   0.01  -0.01     0.00   0.00   0.00    -0.02   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.05  -0.01   0.00
    27   7    -0.02   0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   6     0.00  -0.01   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.03   0.03   0.03
    30   1    -0.03   0.00  -0.01     0.00   0.00   0.00     0.48  -0.02   0.05
    31   1    -0.20  -0.04   0.04    -0.04   0.00   0.01     0.01  -0.01   0.00
    32   6     0.04  -0.03  -0.02     0.01  -0.01   0.00     0.00   0.00   0.00
    33   1     0.01   0.00  -0.01     0.00   0.00   0.00    -0.28   0.27   0.29
    34   1    -0.08   0.06  -0.01    -0.01   0.01   0.00     0.03  -0.01   0.01
    35   6    -0.11  -0.04   0.03    -0.02   0.00   0.00     0.00   0.00   0.00
    36   8     0.01  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1    -0.03   0.02   0.00    -0.01   0.00   0.00     0.01  -0.02   0.01
    38   1     0.23  -0.08  -0.02     0.04  -0.01   0.00     0.02  -0.01   0.00
    39   8     0.07   0.06   0.00     0.01   0.01   0.00     0.00   0.00   0.00
    40  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.10   0.06  -0.03     0.02   0.01  -0.01     0.01   0.01   0.01
    45   6    -0.01  -0.05   0.02    -0.02   0.01   0.00     0.00   0.00   0.00
    46   8     0.00   0.00  -0.02     0.00   0.01   0.01     0.00   0.00   0.00
    47   8    -0.02   0.01  -0.01     0.01  -0.01   0.00     0.00   0.00   0.00
    48   1     0.32   0.32  -0.04    -0.13  -0.14   0.02     0.00   0.00   0.00
    49   7    -0.05  -0.03  -0.03    -0.04  -0.02  -0.02     0.00   0.00   0.00
    50   1     0.51   0.10   0.19     0.18   0.03   0.07     0.00   0.00   0.00
    51   1    -0.11   0.00   0.27     0.05   0.02  -0.18     0.00   0.00   0.00
    52   1    -0.13  -0.11   0.35    -0.01   0.03  -0.13     0.00   0.00   0.00
    53   1     0.01  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    54   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    55   1     0.00   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    56   1     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    57   1    -0.15   0.00   0.14     0.01   0.00   0.11     0.00   0.00   0.00
                    100                    101                    102
                      A                      A                      A
 Frequencies --   1251.3756              1268.1860              1274.4931
 Red. masses --      1.3149                 2.3177                 1.5793
 Frc consts  --      1.2132                 2.1962                 1.5114
 IR Inten    --     25.4142                 0.6651                81.8172
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.04  -0.01     0.00   0.00   0.00    -0.01   0.00   0.00
     2   6     0.04   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     3   6    -0.12  -0.05   0.04     0.00   0.00   0.00     0.02   0.01   0.00
     4   6     0.02   0.02  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     5   6    -0.01   0.04   0.01     0.00   0.00   0.00     0.00  -0.01   0.00
     6   6    -0.03   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.03   0.04  -0.02     0.00   0.00   0.00    -0.01   0.00   0.00
     8   6     0.01   0.00  -0.01     0.00   0.00   0.00    -0.01   0.00   0.00
     9   1     0.24   0.05   0.00     0.00   0.00   0.00    -0.01  -0.01   0.01
    10   1     0.17   0.03   0.03     0.00   0.00   0.00    -0.02   0.00   0.00
    11   1     0.61  -0.07  -0.16     0.00   0.00   0.00     0.02   0.00   0.00
    12   1    -0.07   0.09   0.03     0.00   0.00   0.00     0.00   0.01   0.00
    13   1    -0.23  -0.38   0.00     0.00   0.00   0.00    -0.03  -0.03   0.00
    14   1     0.26   0.35   0.01     0.00   0.00   0.00     0.01   0.01   0.00
    15   1    -0.22   0.06   0.07     0.00   0.00   0.00    -0.03   0.00   0.01
    16   1     0.00   0.00   0.00    -0.15   0.05   0.04    -0.02   0.03   0.04
    17   6     0.00   0.00   0.00    -0.08  -0.01  -0.03     0.03  -0.01  -0.01
    18   6     0.00   0.00   0.00     0.02  -0.02  -0.01    -0.04  -0.01  -0.01
    19   6     0.00   0.00   0.00     0.02  -0.01  -0.01     0.00   0.01   0.01
    20   1     0.00   0.00   0.00    -0.40   0.23  -0.01    -0.34   0.36  -0.18
    21   1     0.00   0.00   0.00    -0.48   0.03  -0.11    -0.03   0.01  -0.03
    22   1     0.00   0.00   0.00     0.02   0.00   0.00    -0.05  -0.06  -0.08
    23   1     0.00   0.00   0.00     0.00   0.00   0.00     0.09  -0.14   0.04
    24   1     0.00   0.00   0.00     0.00  -0.01   0.01    -0.07  -0.21   0.10
    25   6     0.00   0.00   0.00     0.27  -0.08  -0.10    -0.01   0.06   0.05
    26   6     0.00   0.00   0.00    -0.03   0.06   0.07    -0.01  -0.01  -0.02
    27   7     0.00   0.00   0.00     0.00   0.00   0.00    -0.06   0.03  -0.02
    28   6     0.00   0.00   0.00    -0.09   0.01   0.06     0.01  -0.03  -0.02
    29   6     0.00   0.00   0.00     0.04  -0.01  -0.01     0.01  -0.02  -0.02
    30   1     0.00   0.00   0.00    -0.25   0.07   0.05     0.15  -0.01   0.00
    31   1     0.00   0.00   0.00    -0.05   0.00   0.00    -0.29   0.36  -0.10
    32   6     0.00   0.00   0.00     0.01  -0.01   0.01     0.13  -0.07   0.05
    33   1     0.00   0.00   0.00    -0.19   0.23   0.25     0.05  -0.06  -0.08
    34   1     0.00   0.00   0.00    -0.35   0.23  -0.01     0.03  -0.04   0.05
    35   6     0.00   0.00   0.00     0.01  -0.01   0.00     0.05   0.04   0.04
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.03   0.00
    37   1     0.00   0.00   0.00    -0.02   0.04  -0.02    -0.15   0.37  -0.14
    38   1     0.00   0.00   0.00    -0.06   0.02   0.00    -0.17   0.11  -0.01
    39   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.03  -0.03  -0.01
    40  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.02   0.02   0.00     0.22   0.19  -0.03
    45   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00  -0.01
    46   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    47   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    48   1    -0.03  -0.03   0.00     0.00   0.00   0.00    -0.01  -0.01   0.00
    49   7    -0.01  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    50   1     0.03   0.00   0.02     0.00   0.00   0.00    -0.02  -0.01  -0.01
    51   1     0.08   0.01  -0.02     0.00   0.00   0.00     0.01   0.00   0.00
    52   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.01  -0.04
    53   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    54   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    55   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.02  -0.01
    56   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    57   1     0.03   0.00   0.04     0.01   0.00   0.00     0.03   0.00   0.00
                    103                    104                    105
                      A                      A                      A
 Frequencies --   1277.6672              1294.9049              1316.0481
 Red. masses --      1.9058                 1.2887                 1.6255
 Frc consts  --      1.8330                 1.2731                 1.6588
 IR Inten    --     41.3250                63.3678                36.6959
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.08   0.00   0.02     0.03  -0.01  -0.01     0.00   0.00   0.00
     2   6     0.05   0.02  -0.01    -0.02   0.02   0.01     0.00   0.00   0.00
     3   6     0.20   0.07  -0.06    -0.05  -0.07  -0.02     0.00   0.00   0.00
     4   6     0.05   0.05   0.00    -0.01   0.02   0.01     0.00   0.00   0.00
     5   6    -0.06  -0.07   0.00     0.00   0.01   0.00     0.00   0.00   0.00
     6   6    -0.01  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6    -0.05  -0.05   0.03     0.07   0.01   0.02     0.00   0.00   0.00
     8   6    -0.03  -0.01   0.01     0.03   0.00  -0.04     0.00   0.00   0.00
     9   1    -0.40  -0.08  -0.02    -0.16   0.01  -0.13     0.00   0.00   0.00
    10   1    -0.23  -0.04  -0.03    -0.13   0.01  -0.04    -0.01   0.00   0.00
    11   1     0.11   0.03  -0.03    -0.06   0.02   0.01     0.00   0.00   0.00
    12   1    -0.01  -0.03   0.00     0.05  -0.12  -0.03     0.00   0.00   0.00
    13   1    -0.32  -0.32   0.02     0.09   0.08  -0.02     0.00   0.00   0.00
    14   1     0.23   0.28   0.00     0.11   0.19   0.01     0.00   0.01   0.00
    15   1    -0.55  -0.03   0.13    -0.11   0.03   0.02     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.09  -0.07  -0.08
    17   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.03   0.03
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.04   0.01   0.02
    19   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.02  -0.03
    20   1     0.03  -0.03   0.01    -0.02   0.02  -0.01     0.15  -0.25   0.17
    21   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.08   0.02   0.02
    22   1     0.00   0.00   0.01     0.00   0.00  -0.01     0.04   0.05   0.07
    23   1    -0.01   0.01   0.00     0.00  -0.01   0.00     0.12   0.19  -0.06
    24   1     0.01   0.02  -0.01     0.00   0.00   0.01    -0.07  -0.05  -0.09
    25   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.05  -0.02  -0.07
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.05   0.00   0.00
    27   7     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01   0.05
    28   6     0.00   0.00   0.00     0.00   0.00   0.00     0.05   0.01   0.07
    29   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.03   0.04
    30   1    -0.01   0.00   0.00     0.01   0.00   0.00    -0.10   0.00  -0.02
    31   1     0.02  -0.03   0.01     0.01   0.00   0.00    -0.01   0.31  -0.07
    32   6    -0.01   0.01   0.00     0.00   0.00   0.01    -0.01  -0.06  -0.11
    33   1     0.00   0.01   0.01     0.00   0.00   0.00    -0.01   0.03   0.02
    34   1     0.00   0.00   0.00     0.01  -0.01   0.01    -0.33   0.32  -0.24
    35   6     0.00   0.00   0.00     0.01   0.00   0.00     0.02   0.02   0.08
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.04  -0.01
    37   1     0.01  -0.03   0.01     0.02   0.01  -0.01    -0.12   0.40  -0.18
    38   1     0.01  -0.01   0.00    -0.03   0.01   0.00    -0.24   0.14  -0.19
    39   8     0.00   0.00   0.00    -0.01   0.00   0.00    -0.01  -0.02  -0.02
    40  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    44   1    -0.02  -0.01   0.00     0.01   0.01   0.00    -0.04  -0.14  -0.08
    45   6     0.00   0.00  -0.01     0.00   0.01   0.02     0.00   0.00   0.00
    46   8     0.00  -0.01   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    47   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    48   1     0.01   0.01   0.00     0.09   0.09  -0.01     0.00   0.00   0.00
    49   7     0.02   0.01   0.00     0.06   0.00   0.05     0.00   0.00   0.00
    50   1    -0.01   0.01  -0.02    -0.18   0.10  -0.14    -0.01   0.00  -0.01
    51   1    -0.09  -0.01   0.04    -0.35  -0.03  -0.07    -0.01   0.00   0.00
    52   1     0.02   0.01  -0.06    -0.06  -0.03   0.19    -0.01   0.00  -0.01
    53   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    54   1     0.00   0.00   0.00    -0.04  -0.03  -0.01    -0.01   0.00   0.00
    55   1     0.00   0.00   0.00     0.01   0.04   0.02     0.00  -0.01  -0.01
    56   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    57   1    -0.03   0.00  -0.04    -0.61  -0.08  -0.42    -0.01   0.00  -0.02
                    106                    107                    108
                      A                      A                      A
 Frequencies --   1340.0169              1355.3798              1356.6874
 Red. masses --      1.3447                 1.7084                 2.5283
 Frc consts  --      1.4227                 1.8492                 2.7419
 IR Inten    --    104.3920                10.8950                 5.1149
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.00   0.00    -0.03   0.01   0.01     0.00   0.00   0.00
     2   6    -0.01   0.01   0.01     0.02  -0.06  -0.02     0.00   0.00   0.00
     3   6    -0.03  -0.03  -0.02    -0.03   0.17   0.05     0.00   0.00   0.00
     4   6    -0.01   0.00   0.01     0.05  -0.04  -0.02     0.00   0.00   0.00
     5   6     0.01   0.01   0.00     0.00   0.01   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.01  -0.02  -0.01     0.00   0.00   0.00
     7   6     0.08   0.01   0.01    -0.05  -0.07  -0.02     0.00   0.00   0.00
     8   6     0.01   0.07   0.06     0.05   0.07  -0.02     0.00   0.00   0.00
     9   1    -0.11   0.01  -0.11    -0.08  -0.09   0.17     0.00   0.00   0.00
    10   1    -0.40   0.08  -0.14     0.37   0.06   0.07     0.00   0.00   0.00
    11   1    -0.01   0.01  -0.01     0.20  -0.09  -0.06     0.00   0.00   0.00
    12   1     0.02  -0.04  -0.01    -0.15   0.36   0.10     0.00   0.00   0.00
    13   1     0.03   0.02  -0.02    -0.08  -0.05   0.02     0.00   0.00   0.00
    14   1     0.03   0.06   0.00    -0.13  -0.31  -0.02     0.00   0.00   0.00
    15   1     0.02   0.01  -0.01     0.08   0.00  -0.02     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.14  -0.12  -0.14
    17   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.08   0.08   0.09
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.14   0.00   0.02
    19   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.06  -0.08  -0.11
    20   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.27   0.18  -0.06
    21   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.19   0.00  -0.02
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.10   0.12   0.17
    23   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.04  -0.11   0.03
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.03   0.06
    25   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.07  -0.10  -0.11
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.14   0.00   0.02
    27   7     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.00  -0.03
    28   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.04   0.03  -0.02
    29   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.08   0.08   0.08
    30   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.24   0.00  -0.02
    31   1    -0.01  -0.01   0.00     0.00  -0.02   0.01    -0.14   0.06  -0.01
    32   6     0.00   0.00   0.00     0.00   0.00   0.00     0.04   0.02   0.03
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.08  -0.10  -0.09
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.50  -0.42   0.16
    35   6     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.00   0.01
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.01   0.00   0.00    -0.01   0.01   0.00
    38   1     0.01   0.00   0.00    -0.01   0.01   0.00     0.16   0.00   0.04
    39   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    40  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00   0.00   0.00     0.06   0.09   0.02
    45   6     0.00  -0.09  -0.04     0.00  -0.04  -0.02     0.00   0.00   0.00
    46   8     0.02   0.03   0.02     0.01   0.02   0.02     0.00   0.00   0.00
    47   8     0.00   0.00   0.00    -0.01   0.01   0.00     0.00   0.00   0.00
    48   1    -0.36  -0.37   0.05    -0.18  -0.19   0.03     0.00   0.00   0.00
    49   7    -0.02   0.00  -0.03     0.02  -0.02   0.02     0.00   0.00   0.00
    50   1     0.24   0.06   0.07     0.05   0.13  -0.05    -0.01   0.00   0.00
    51   1    -0.25   0.03   0.38    -0.23   0.05   0.02     0.00   0.00  -0.01
    52   1     0.14  -0.02  -0.42     0.07  -0.02  -0.04    -0.01   0.00   0.00
    53   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    54   1     0.00   0.00   0.00    -0.03  -0.02   0.00     0.00   0.00   0.00
    55   1     0.00   0.00   0.00     0.00   0.03   0.02     0.00   0.00   0.00
    56   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    57   1    -0.04   0.02   0.10    -0.45  -0.07  -0.20     0.00   0.00   0.00
                    109                    110                    111
                      A                      A                      A
 Frequencies --   1377.1401              1385.3304              1412.3907
 Red. masses --      1.4452                 1.4220                 1.3106
 Frc consts  --      1.6149                 1.6079                 1.5403
 IR Inten    --      7.4051                10.1139                 4.3287
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.01  -0.03   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00    -0.06   0.05   0.02     0.00   0.00   0.00
     4   6     0.00   0.00   0.00     0.02  -0.02  -0.01     0.00   0.00   0.00
     5   6     0.00   0.00   0.00     0.01   0.02   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.01  -0.02  -0.01     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.09  -0.03   0.00     0.00   0.00   0.00
     8   6     0.00   0.00   0.00     0.00  -0.01   0.10     0.00   0.00   0.00
     9   1    -0.01   0.00   0.00    -0.32  -0.05  -0.10     0.01   0.00   0.00
    10   1     0.00   0.01   0.00    -0.26   0.14  -0.14     0.00   0.00   0.00
    11   1     0.01   0.00   0.00     0.14  -0.05  -0.05     0.00   0.00   0.00
    12   1     0.00   0.01   0.00    -0.07   0.17   0.05     0.00  -0.01   0.00
    13   1     0.00   0.00   0.00     0.02   0.03  -0.01     0.00   0.00   0.00
    14   1     0.00  -0.01   0.00    -0.04  -0.11  -0.01     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.02   0.00     0.00   0.00   0.00
    16   1    -0.04   0.02   0.02     0.00   0.00   0.00     0.19  -0.17  -0.18
    17   6     0.00  -0.02  -0.02     0.00   0.00   0.00     0.00   0.01   0.02
    18   6    -0.02   0.01   0.00     0.00   0.00   0.00    -0.06   0.01   0.00
    19   6     0.01   0.02   0.02     0.00   0.00   0.00     0.03   0.03   0.05
    20   1     0.25  -0.20   0.06     0.00   0.00   0.00    -0.08   0.02   0.02
    21   1     0.03  -0.01   0.02     0.00   0.00   0.00     0.53  -0.03   0.09
    22   1    -0.02  -0.03  -0.04     0.00   0.00   0.00    -0.13  -0.15  -0.22
    23   1    -0.01  -0.01   0.01     0.00   0.00   0.00     0.02  -0.02   0.00
    24   1     0.00  -0.01   0.00     0.00   0.00   0.00    -0.01  -0.03   0.02
    25   6     0.04  -0.02   0.01     0.00   0.00   0.00    -0.04  -0.05  -0.06
    26   6    -0.03   0.01   0.01     0.00   0.00   0.00     0.02   0.01   0.01
    27   7     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01   0.00
    28   6    -0.09   0.05  -0.03     0.00   0.00   0.00    -0.01   0.03   0.02
    29   6     0.03  -0.02  -0.03     0.00   0.00   0.00     0.05  -0.04  -0.04
    30   1    -0.04   0.01   0.01     0.00   0.00   0.00    -0.35   0.02  -0.03
    31   1     0.16   0.38  -0.08    -0.01  -0.03   0.01    -0.18  -0.07   0.02
    32   6    -0.02   0.04  -0.04     0.00   0.00   0.00     0.03  -0.03   0.01
    33   1    -0.08   0.08   0.10     0.00   0.00   0.00    -0.28   0.29   0.32
    34   1     0.29  -0.27   0.16    -0.01   0.01   0.00     0.16  -0.12  -0.01
    35   6     0.01   0.00   0.11     0.00   0.00   0.00     0.01   0.00  -0.02
    36   8     0.01  -0.03  -0.01     0.00   0.00   0.00     0.00   0.01   0.00
    37   1    -0.13   0.36  -0.16     0.00  -0.01   0.01     0.03  -0.08   0.04
    38   1     0.44  -0.28   0.07    -0.01   0.01   0.00    -0.11   0.12  -0.05
    39   8    -0.01  -0.02  -0.03     0.00   0.00   0.00     0.00   0.00   0.01
    40  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1    -0.04  -0.02   0.00     0.00   0.00   0.00     0.02   0.01  -0.02
    45   6     0.00   0.00   0.00     0.01   0.06   0.05     0.00   0.00   0.00
    46   8     0.00   0.00   0.00    -0.01  -0.02  -0.02     0.00   0.00   0.00
    47   8     0.00   0.00   0.00     0.02  -0.02  -0.01     0.00   0.00   0.00
    48   1     0.01   0.01   0.00     0.22   0.22  -0.03     0.00   0.00   0.00
    49   7     0.00   0.00   0.00    -0.01   0.00  -0.03     0.00   0.00   0.00
    50   1     0.00   0.00   0.00     0.10  -0.02   0.05     0.00   0.00   0.00
    51   1    -0.01   0.00  -0.02    -0.18   0.01  -0.54     0.00   0.00   0.00
    52   1    -0.01   0.00  -0.01    -0.31   0.05  -0.33    -0.01   0.00  -0.01
    53   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    54   1    -0.02   0.00   0.00     0.01   0.01   0.00     0.00   0.00   0.00
    55   1     0.00  -0.01   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    56   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    57   1    -0.01   0.00  -0.01     0.09   0.03   0.10     0.00   0.00   0.00
                    112                    113                    114
                      A                      A                      A
 Frequencies --   1428.3492              1435.5051              1441.8670
 Red. masses --      1.7621                 1.2929                 1.3679
 Frc consts  --      2.1181                 1.5698                 1.6755
 IR Inten    --     32.8937                56.7380                57.3711
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03   0.09   0.01    -0.01  -0.02   0.00     0.02   0.08   0.01
     2   6    -0.07  -0.03   0.02     0.01   0.00   0.00     0.00  -0.02   0.00
     3   6    -0.02  -0.03   0.00     0.00   0.01   0.00     0.02  -0.04  -0.01
     4   6     0.07   0.03  -0.01    -0.01   0.00   0.00     0.03  -0.01  -0.01
     5   6    -0.09   0.05   0.03     0.02  -0.01  -0.01    -0.08   0.03   0.03
     6   6     0.06  -0.13  -0.04    -0.01   0.02   0.01     0.02  -0.05  -0.02
     7   6     0.07   0.02   0.03     0.00   0.00   0.00    -0.02   0.00   0.00
     8   6    -0.03  -0.06  -0.04     0.01   0.00   0.01    -0.03   0.03  -0.04
     9   1    -0.43   0.01  -0.27     0.01   0.00   0.02     0.17   0.02   0.03
    10   1    -0.01   0.06  -0.01    -0.01   0.00   0.00     0.05  -0.02   0.03
    11   1     0.00  -0.04  -0.01     0.02   0.00   0.00    -0.24   0.00   0.06
    12   1    -0.19   0.48   0.14     0.02  -0.06  -0.02    -0.04   0.10   0.03
    13   1    -0.03   0.00   0.00     0.01   0.01   0.00    -0.15  -0.17   0.01
    14   1     0.04  -0.02  -0.02    -0.02  -0.01   0.00     0.15   0.15  -0.01
    15   1     0.11   0.03  -0.02    -0.03   0.00   0.01     0.24   0.00  -0.06
    16   1     0.01  -0.01  -0.01     0.06  -0.04  -0.05     0.01   0.00  -0.01
    17   6     0.00   0.00   0.00     0.00   0.01   0.01     0.00   0.00   0.00
    18   6     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    19   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   1    -0.03   0.02  -0.01    -0.23   0.14  -0.05    -0.03   0.02  -0.01
    21   1     0.02   0.00   0.00     0.10   0.00   0.01     0.01   0.00   0.00
    22   1     0.00  -0.01  -0.01    -0.03  -0.03  -0.04     0.00   0.00   0.00
    23   1    -0.01  -0.02   0.00    -0.12  -0.14   0.02    -0.02  -0.02   0.00
    24   1     0.01   0.01   0.01     0.09   0.08   0.08     0.01   0.01   0.01
    25   6     0.00   0.00   0.00    -0.02   0.00  -0.01     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.02   0.00   0.00     0.00   0.00   0.00
    27   7     0.00   0.00  -0.01     0.01  -0.02  -0.05     0.00   0.00  -0.01
    28   6     0.01   0.00   0.00     0.06  -0.02   0.00     0.01   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   1    -0.01   0.00   0.00    -0.06   0.00  -0.01    -0.01   0.00   0.00
    31   1     0.06   0.08  -0.04     0.57   0.23  -0.11     0.10  -0.06   0.04
    32   6    -0.01   0.00   0.01    -0.05  -0.01   0.08    -0.01   0.00   0.01
    33   1    -0.01   0.01   0.01    -0.02   0.02   0.02     0.00   0.00   0.00
    34   1    -0.01   0.01   0.00    -0.13   0.13  -0.03    -0.02   0.02   0.00
    35   6    -0.01  -0.01   0.00    -0.06  -0.02   0.03    -0.01   0.01   0.01
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    37   1     0.01  -0.02   0.01    -0.01   0.04  -0.02    -0.02   0.06  -0.03
    38   1     0.04   0.05  -0.01     0.38   0.44  -0.13     0.05   0.06  -0.02
    39   8     0.00   0.00   0.00     0.01  -0.01  -0.02     0.00   0.00   0.00
    40  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.01   0.01    -0.02   0.08   0.09     0.00   0.01   0.01
    45   6    -0.02   0.00  -0.03     0.00   0.00   0.00     0.06   0.00   0.05
    46   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.02   0.00
    47   8    -0.01   0.01   0.00     0.00   0.00   0.00     0.01  -0.02   0.00
    48   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.02   0.01
    49   7     0.00   0.02   0.00     0.00   0.00   0.00     0.01  -0.01   0.01
    50   1    -0.09  -0.07   0.00     0.02   0.00   0.01     0.00   0.05  -0.03
    51   1     0.18  -0.07   0.22    -0.03   0.00  -0.04     0.15   0.03   0.17
    52   1     0.33   0.01   0.33     0.06   0.01   0.02    -0.69  -0.09  -0.35
    53   1     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    54   1     0.01   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    55   1     0.00  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    56   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    57   1     0.17   0.03   0.04     0.00   0.00   0.01    -0.10  -0.03  -0.08
                    115                    116                    117
                      A                      A                      A
 Frequencies --   1449.2019              1457.4794              1458.0582
 Red. masses --      1.4613                 1.4513                 1.3357
 Frc consts  --      1.8082                 1.8164                 1.6730
 IR Inten    --     43.5211                23.0597               105.5502
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.04   0.01    -0.02  -0.05   0.00     0.02   0.04   0.00
     2   6     0.10  -0.05  -0.03     0.04   0.00  -0.01    -0.03   0.00   0.01
     3   6    -0.04   0.06   0.02    -0.04   0.07   0.02     0.03  -0.05  -0.02
     4   6    -0.03  -0.10  -0.01    -0.03  -0.04   0.00     0.02   0.03   0.00
     5   6    -0.03   0.03   0.01     0.05  -0.01  -0.01    -0.04   0.00   0.01
     6   6    -0.02   0.05   0.01    -0.02   0.06   0.02     0.02  -0.04  -0.01
     7   6     0.03  -0.01   0.00     0.04   0.00   0.03    -0.03   0.00  -0.02
     8   6    -0.01   0.00   0.03    -0.02  -0.03  -0.08     0.02   0.03   0.05
     9   1    -0.16  -0.02  -0.04    -0.36   0.00  -0.25     0.29   0.00   0.19
    10   1    -0.03   0.04  -0.02     0.13   0.14   0.02    -0.08  -0.10  -0.01
    11   1    -0.37   0.00   0.09     0.07   0.00  -0.02    -0.07   0.00   0.02
    12   1     0.09  -0.22  -0.06     0.05  -0.12  -0.03    -0.04   0.08   0.02
    13   1    -0.27  -0.34   0.01     0.02   0.02   0.00    -0.03  -0.03   0.00
    14   1     0.25   0.28  -0.01    -0.03  -0.03   0.00     0.03   0.03   0.00
    15   1     0.43  -0.01  -0.12     0.00   0.00   0.00     0.01   0.00  -0.01
    16   1     0.00   0.00   0.00    -0.03   0.02   0.03    -0.04   0.03   0.04
    17   6     0.00   0.00   0.00     0.00   0.00  -0.01     0.01  -0.01  -0.01
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   1     0.01   0.00   0.00     0.08  -0.11   0.05     0.11  -0.17   0.08
    21   1     0.00   0.00   0.00    -0.04   0.00   0.00    -0.05   0.00   0.00
    22   1     0.00   0.00   0.00     0.01   0.02   0.02     0.02   0.02   0.03
    23   1     0.00   0.00   0.00    -0.02  -0.02   0.01    -0.03  -0.03   0.01
    24   1     0.00   0.00   0.00     0.01  -0.01   0.01     0.01  -0.01   0.01
    25   6     0.00   0.00   0.00     0.01   0.00   0.00     0.01   0.00   0.00
    26   6     0.00   0.00   0.00    -0.01   0.00   0.00    -0.01   0.00   0.00
    27   7     0.00   0.00   0.00     0.00   0.00  -0.01     0.01   0.00  -0.01
    28   6     0.00   0.00   0.00    -0.01   0.02   0.00    -0.02   0.03   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.03   0.00   0.01     0.04   0.00   0.01
    31   1    -0.02   0.03  -0.02    -0.20   0.38  -0.23    -0.28   0.51  -0.31
    32   6     0.00   0.00   0.00    -0.01  -0.02   0.00    -0.01  -0.03   0.00
    33   1     0.00   0.00   0.00     0.01  -0.01  -0.01     0.01  -0.01  -0.01
    34   1     0.00   0.00   0.00     0.01   0.00   0.03     0.01   0.01   0.04
    35   6     0.00   0.00   0.00     0.02  -0.05  -0.02     0.03  -0.07  -0.03
    36   8     0.00   0.00   0.00     0.00   0.03   0.02     0.00   0.04   0.03
    37   1     0.01  -0.02   0.01     0.08  -0.25   0.13     0.12  -0.34   0.18
    38   1    -0.01  -0.01   0.00     0.02   0.14  -0.07     0.04   0.22  -0.11
    39   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    40  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00    -0.01   0.00   0.00    -0.02   0.00   0.01
    45   6    -0.03   0.01  -0.01     0.04  -0.01   0.01    -0.01   0.00   0.00
    46   8     0.00  -0.02   0.00     0.00   0.02   0.00     0.00  -0.01   0.00
    47   8     0.00   0.01   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    48   1     0.04   0.04  -0.01    -0.04  -0.05   0.01     0.02   0.02   0.00
    49   7     0.00  -0.01  -0.01     0.00   0.02   0.01     0.00  -0.01  -0.01
    50   1     0.07   0.04   0.00    -0.13  -0.07  -0.01     0.08   0.04   0.01
    51   1     0.12   0.02  -0.16     0.08  -0.06   0.34    -0.12   0.04  -0.21
    52   1     0.35   0.06   0.10    -0.38  -0.09   0.03     0.13   0.04  -0.06
    53   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    54   1    -0.01   0.00   0.00     0.01   0.01   0.00    -0.01   0.00   0.00
    55   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.01   0.02
    56   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    57   1    -0.08  -0.02  -0.01     0.13   0.02   0.00    -0.09  -0.01  -0.01
                    118                    119                    120
                      A                      A                      A
 Frequencies --   1464.4319              1477.6249              1477.6675
 Red. masses --      1.4138                 1.2928                 1.3652
 Frc consts  --      1.7864                 1.6631                 1.7563
 IR Inten    --      4.4364                 5.2532                38.4536
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.01  -0.03   0.00    -0.01  -0.02   0.00
     2   6     0.00   0.00   0.00    -0.01   0.01   0.01    -0.01   0.01   0.00
     3   6     0.00   0.00   0.00     0.01   0.00   0.00     0.01   0.00   0.00
     4   6     0.00   0.00   0.00    -0.01   0.01   0.00    -0.01   0.01   0.00
     5   6     0.00   0.00   0.00     0.02  -0.01  -0.01     0.01   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.01   0.00   0.00     0.02   0.01   0.01     0.01   0.01   0.01
     8   6    -0.01   0.00   0.00    -0.09   0.04   0.02    -0.06   0.03   0.01
     9   1    -0.03   0.00  -0.02    -0.07   0.01  -0.08    -0.03   0.01  -0.05
    10   1     0.00   0.01   0.00    -0.05   0.03  -0.01    -0.04   0.02  -0.01
    11   1     0.01   0.00   0.00     0.10   0.01  -0.03     0.07   0.00  -0.02
    12   1     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.01   0.00
    13   1     0.01   0.01   0.00     0.07   0.09   0.00     0.05   0.06   0.00
    14   1    -0.01  -0.01   0.00    -0.06  -0.06  -0.01    -0.04  -0.04   0.00
    15   1     0.00   0.00   0.00    -0.06   0.00   0.02    -0.04   0.00   0.01
    16   1    -0.08   0.07   0.08     0.01   0.00   0.00    -0.01   0.00   0.01
    17   6     0.01  -0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.01   0.01   0.01     0.00   0.00   0.00     0.01   0.00   0.00
    19   6    -0.01  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    20   1     0.28  -0.36   0.17    -0.06   0.01  -0.01     0.09  -0.01   0.01
    21   1    -0.11   0.01   0.00     0.02   0.00   0.00    -0.02   0.00   0.00
    22   1     0.04   0.05   0.07     0.00   0.00   0.00     0.00   0.00   0.00
    23   1    -0.01  -0.12   0.02    -0.05  -0.01   0.00     0.08   0.02   0.00
    24   1     0.01  -0.04   0.07     0.02   0.04   0.00    -0.04  -0.06   0.00
    25   6     0.02  -0.01   0.01     0.00   0.00   0.00     0.01   0.00   0.00
    26   6    -0.02   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   7    -0.02   0.01  -0.03     0.01  -0.01  -0.01    -0.01   0.01   0.02
    28   6    -0.07   0.09  -0.02     0.03  -0.01   0.00    -0.04   0.02   0.00
    29   6     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.08   0.00   0.02     0.00   0.00   0.00    -0.01   0.00   0.00
    31   1     0.00  -0.36   0.20    -0.35  -0.05   0.05     0.51   0.19  -0.14
    32   6     0.05  -0.11   0.05    -0.07   0.00   0.00     0.10   0.00   0.00
    33   1     0.03  -0.03  -0.01     0.00   0.00   0.00     0.00   0.00   0.01
    34   1     0.10  -0.06   0.09    -0.07   0.07   0.00     0.10  -0.11   0.00
    35   6     0.00   0.05  -0.01     0.07   0.01   0.01    -0.10  -0.03  -0.01
    36   8     0.00  -0.01  -0.02     0.00   0.00   0.00     0.01   0.01   0.01
    37   1    -0.04   0.13  -0.07    -0.02   0.04  -0.02     0.06  -0.13   0.06
    38   1     0.00   0.60  -0.25     0.32   0.03  -0.03    -0.50  -0.08   0.06
    39   8     0.00   0.00   0.01    -0.01   0.00   0.01     0.01   0.00  -0.01
    40  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.06   0.09   0.01    -0.04  -0.01   0.03     0.05   0.00  -0.04
    45   6    -0.01   0.00   0.00    -0.01   0.00   0.01     0.00   0.00   0.01
    46   8     0.00   0.00   0.00     0.00  -0.01   0.00     0.00  -0.01   0.00
    47   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    48   1     0.00   0.00   0.00     0.04   0.04  -0.01     0.02   0.02  -0.01
    49   7     0.00   0.00   0.00     0.02  -0.05   0.00     0.01  -0.03   0.00
    50   1     0.00   0.01   0.00     0.18   0.18  -0.05     0.14   0.12  -0.02
    51   1     0.05   0.00   0.00     0.66   0.09  -0.02     0.44   0.06  -0.02
    52   1     0.05   0.01   0.02     0.10   0.04  -0.13     0.05   0.02  -0.10
    53   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    54   1     0.00   0.00   0.00    -0.03  -0.02   0.00     0.00  -0.01   0.00
    55   1     0.00   0.00  -0.01     0.00   0.01   0.01     0.00   0.02   0.01
    56   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    57   1     0.00   0.00   0.00    -0.31  -0.09  -0.13    -0.21  -0.05  -0.08
                    121                    122                    123
                      A                      A                      A
 Frequencies --   1519.7441              1525.0498              1535.1328
 Red. masses --      1.6204                 1.2940                 1.4054
 Frc consts  --      2.2051                 1.7732                 1.9513
 IR Inten    --    383.9595                35.9748                23.9251
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04  -0.10  -0.01     0.00  -0.01   0.00     0.00  -0.01   0.00
     2   6    -0.08   0.04   0.03    -0.01   0.00   0.00    -0.02   0.01   0.01
     3   6     0.08   0.04  -0.02     0.03   0.00   0.00     0.04   0.00   0.00
     4   6    -0.02  -0.09  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     5   6    -0.11   0.03   0.03    -0.02   0.00   0.00    -0.03   0.00   0.01
     6   6     0.05   0.03  -0.01     0.01   0.01   0.00     0.01   0.01   0.00
     7   6    -0.01   0.00  -0.01    -0.06  -0.05   0.05    -0.04  -0.05   0.03
     8   6     0.00   0.00  -0.01     0.02   0.01  -0.05    -0.02   0.00   0.09
     9   1    -0.10  -0.02   0.17     0.29   0.02  -0.50     0.24   0.01  -0.42
    10   1    -0.02  -0.16   0.03     0.14   0.53  -0.05    -0.03   0.47  -0.10
    11   1     0.45   0.00  -0.11     0.02   0.00  -0.01     0.05   0.00  -0.02
    12   1     0.08   0.00  -0.02     0.02  -0.02  -0.01     0.02  -0.02  -0.01
    13   1     0.28   0.35  -0.01     0.02   0.02   0.00     0.04   0.04   0.00
    14   1     0.30   0.35  -0.01     0.02   0.02   0.00     0.05   0.05   0.00
    15   1     0.46  -0.02  -0.13     0.05  -0.01  -0.01     0.08  -0.02  -0.02
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    35   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   6     0.00   0.00   0.01    -0.05   0.00   0.10     0.05   0.01  -0.13
    46   8     0.00   0.00   0.00     0.00  -0.03  -0.02     0.00   0.03   0.02
    47   8     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.01
    48   1     0.02   0.02   0.00     0.17   0.16  -0.03    -0.19  -0.18   0.04
    49   7     0.00   0.00   0.00     0.00   0.00   0.01     0.01   0.00  -0.01
    50   1    -0.02   0.00   0.00    -0.04   0.00  -0.01     0.06  -0.01   0.02
    51   1    -0.07   0.00   0.02    -0.14  -0.01   0.12     0.04   0.02  -0.28
    52   1     0.02   0.01  -0.05     0.31   0.13  -0.36    -0.28  -0.14   0.46
    53   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    54   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    55   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    56   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    57   1     0.02   0.00   0.00     0.04   0.00  -0.03    -0.08   0.00   0.05
                    124                    125                    126
                      A                      A                      A
 Frequencies --   1536.9118              1542.6232              1572.6722
 Red. masses --      1.4920                 1.4203                 1.1738
 Frc consts  --      2.0765                 1.9914                 1.7104
 IR Inten    --     17.9316                16.8352               209.0723
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.09  -0.15  -0.17     0.07  -0.13  -0.16     0.00   0.00   0.00
    17   6    -0.08   0.02   0.02    -0.07   0.02   0.02     0.00   0.00   0.00
    18   6     0.04  -0.04  -0.04     0.04  -0.03  -0.04     0.00   0.00   0.00
    19   6     0.04   0.04   0.06     0.04   0.04   0.05     0.00   0.00   0.00
    20   1    -0.25  -0.45   0.16     0.53   0.30  -0.14    -0.08  -0.10   0.04
    21   1    -0.12  -0.04  -0.07    -0.15  -0.02  -0.07     0.01   0.00   0.01
    22   1    -0.16  -0.20  -0.28    -0.14  -0.18  -0.25     0.00   0.00   0.00
    23   1    -0.02  -0.04   0.04     0.02   0.05  -0.04     0.27   0.33  -0.23
    24   1    -0.03  -0.08  -0.03     0.03   0.08   0.01     0.10   0.60  -0.06
    25   6     0.03   0.06   0.07     0.05   0.04   0.07     0.00   0.00   0.00
    26   6     0.07  -0.03  -0.03     0.06  -0.03  -0.03     0.00   0.00   0.00
    27   7     0.01   0.01   0.01    -0.01  -0.01  -0.01    -0.07  -0.09   0.02
    28   6     0.02   0.01  -0.07    -0.06  -0.01   0.04     0.00   0.01  -0.01
    29   6    -0.06   0.00  -0.01    -0.06   0.00  -0.01     0.00   0.00   0.00
    30   1    -0.23  -0.03  -0.08    -0.18  -0.03  -0.06     0.00   0.00   0.00
    31   1     0.01  -0.01   0.00    -0.04   0.01   0.00    -0.01   0.03  -0.02
    32   6     0.01   0.00  -0.01    -0.01  -0.02   0.01     0.00   0.00   0.00
    33   1     0.02  -0.09  -0.11     0.02  -0.09  -0.10     0.00   0.00   0.00
    34   1    -0.12   0.16   0.54     0.02  -0.10  -0.53     0.00   0.02   0.12
    35   6     0.00   0.00   0.00     0.01   0.00   0.00     0.00  -0.01   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.01
    38   1    -0.05  -0.04   0.01     0.05   0.10  -0.04     0.01   0.00   0.00
    39   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1    -0.05  -0.06  -0.04     0.07   0.08   0.04     0.52   0.28   0.01
    45   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    47   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    48   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    49   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    50   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    51   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    52   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    53   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    54   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.00   0.00
    55   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.01
    56   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    57   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    127                    128                    129
                      A                      A                      A
 Frequencies --   1586.8611              1595.6060              1663.9877
 Red. masses --      2.2441                 2.6709                 1.0835
 Frc consts  --      3.3294                 4.0064                 1.7675
 IR Inten    --     20.5124                58.8070               131.2360
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.18   0.05  -0.04     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.17  -0.06   0.03     0.00   0.00   0.00
     3   6     0.00   0.00   0.00    -0.02   0.03   0.01     0.00   0.00   0.00
     4   6     0.00   0.00   0.00     0.15   0.10  -0.02     0.00   0.00   0.00
     5   6     0.00   0.00   0.00    -0.13  -0.11   0.01     0.00   0.00   0.00
     6   6     0.00   0.00   0.00    -0.06   0.13   0.04     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.02  -0.01   0.00     0.00   0.00   0.00
     8   6     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
     9   1     0.00   0.00   0.00    -0.13  -0.02   0.03     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.03  -0.03   0.01     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.29  -0.12  -0.09     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.23  -0.58  -0.16     0.00   0.00   0.00
    13   1     0.00   0.00   0.00    -0.05  -0.32  -0.04     0.00   0.00   0.00
    14   1     0.00   0.00   0.00    -0.14  -0.33  -0.03     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.19  -0.17  -0.08     0.00   0.00   0.00
    16   1    -0.30   0.25   0.27     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.06  -0.09  -0.11     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.10   0.03   0.05     0.00   0.00   0.00     0.00   0.00   0.00
    19   6    -0.10   0.03   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    20   1     0.04   0.02  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    21   1    -0.44   0.07  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    22   1    -0.11   0.05   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    23   1    -0.01   0.02  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   6    -0.13   0.05   0.05     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.16   0.02   0.05     0.00   0.00   0.00     0.00   0.00   0.00
    27   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   6     0.03  -0.02  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.01  -0.07  -0.09     0.00   0.00   0.00     0.00   0.00   0.00
    30   1    -0.49   0.05  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    32   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1    -0.31   0.23   0.23     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.01   0.00  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
    35   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.04   0.06  -0.01
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.02   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    45   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    47   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    48   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    49   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    50   1     0.00   0.00   0.00     0.00   0.01   0.00     0.01   0.02  -0.01
    51   1     0.00   0.00   0.00     0.03   0.00   0.03     0.00   0.00   0.00
    52   1     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.01
    53   1     0.00   0.00   0.00     0.00   0.00   0.00     0.63  -0.30  -0.13
    54   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    55   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01  -0.01
    56   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.60   0.37
    57   1     0.00   0.00   0.00     0.00   0.00  -0.01     0.02   0.00  -0.02
                    130                    131                    132
                      A                      A                      A
 Frequencies --   1671.3223              1694.2495              1698.6039
 Red. masses --      1.0779                 4.3081                 1.1035
 Frc consts  --      1.7740                 7.2861                 1.8759
 IR Inten    --    154.8377                 2.1507                65.9610
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   6     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.00   0.00   0.00    -0.22   0.06   0.04     0.03  -0.01  -0.01
    17   6     0.00   0.00   0.00    -0.01  -0.12  -0.15     0.00   0.02   0.02
    18   6     0.00   0.00   0.00     0.15   0.06   0.10    -0.01  -0.01  -0.01
    19   6     0.00   0.00   0.00     0.13   0.16   0.23    -0.01  -0.02  -0.03
    20   1     0.00   0.00   0.00    -0.17   0.05   0.01     0.01  -0.04   0.01
    21   1     0.00   0.00   0.00    -0.25   0.09   0.05     0.02  -0.01  -0.01
    22   1     0.00   0.00   0.00    -0.18  -0.21  -0.29     0.03   0.02   0.04
    23   1     0.02   0.01  -0.01     0.20   0.11  -0.10     0.42   0.17  -0.19
    24   1     0.01   0.01   0.02     0.12  -0.08   0.32     0.25  -0.11   0.63
    25   6     0.00   0.00   0.00    -0.12  -0.13  -0.19     0.01   0.02   0.03
    26   6     0.00   0.00   0.00    -0.12  -0.07  -0.11     0.01   0.01   0.01
    27   7     0.00   0.00   0.00    -0.01  -0.01  -0.02    -0.02  -0.01  -0.04
    28   6     0.00   0.00   0.00     0.02   0.01   0.02     0.00   0.00   0.00
    29   6     0.00   0.00   0.00    -0.01   0.11   0.14     0.00  -0.02  -0.02
    30   1     0.00   0.00   0.00     0.16  -0.09  -0.09    -0.02   0.01   0.01
    31   1    -0.01   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    32   6     0.00   0.00   0.00     0.00   0.01  -0.01     0.00   0.00  -0.02
    33   1     0.00   0.00   0.00     0.21  -0.09  -0.08    -0.03   0.01   0.01
    34   1     0.00   0.00   0.00     0.08  -0.05   0.00    -0.02   0.02   0.02
    35   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1    -0.01   0.02  -0.01     0.00   0.00   0.00     0.00  -0.01   0.00
    38   1     0.00   0.00   0.00    -0.02  -0.02   0.00    -0.03  -0.05   0.00
    39   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8    -0.03  -0.04   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.01   0.01    -0.20   0.07   0.20    -0.37   0.10   0.33
    45   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    47   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    48   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    49   7    -0.01  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    50   1     0.04   0.14  -0.05     0.00  -0.01   0.00     0.00  -0.01   0.00
    51   1    -0.01   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    52   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    53   1    -0.02   0.01   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    54   1     0.60   0.12  -0.17    -0.01   0.00   0.00    -0.02   0.00   0.01
    55   1    -0.06   0.53  -0.50     0.00  -0.01   0.01     0.00  -0.02   0.02
    56   1     0.00   0.02  -0.01     0.00  -0.01   0.00     0.00   0.00   0.00
    57   1     0.10  -0.03  -0.13     0.00   0.00   0.01    -0.01   0.00   0.01
                    133                    134                    135
                      A                      A                      A
 Frequencies --   1717.1769              1726.9236              1728.3877
 Red. masses --      4.8592                 1.0748                 1.0858
 Frc consts  --      8.4420                 1.8885                 1.9111
 IR Inten    --     15.7923                51.9362                30.6315
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   6     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.01   0.02
     9   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00  -0.01
    10   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01  -0.01
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.09  -0.17  -0.21     0.00   0.01   0.02     0.00   0.00   0.00
    17   6    -0.19   0.11   0.11     0.02  -0.01  -0.01     0.00   0.00   0.00
    18   6     0.28  -0.05  -0.01    -0.03   0.00   0.00     0.00   0.00   0.00
    19   6     0.11  -0.04  -0.04    -0.01   0.00   0.00     0.00   0.00   0.00
    20   1    -0.01   0.00  -0.01    -0.01  -0.02   0.00     0.00   0.00   0.00
    21   1    -0.35  -0.02  -0.09     0.06  -0.01   0.02     0.00   0.00   0.00
    22   1     0.13  -0.04  -0.04    -0.01   0.01   0.01     0.00   0.00   0.00
    23   1    -0.23   0.18  -0.05    -0.47   0.48  -0.16    -0.02   0.03  -0.01
    24   1    -0.07  -0.12  -0.12    -0.13  -0.31  -0.18     0.00  -0.02   0.00
    25   6    -0.19   0.06   0.05     0.02  -0.01   0.00     0.00   0.00   0.00
    26   6    -0.25   0.05   0.02     0.02   0.00   0.00     0.00   0.00   0.00
    27   7     0.02  -0.01   0.00     0.03  -0.03  -0.01     0.00   0.00   0.00
    28   6     0.03  -0.01  -0.01    -0.01   0.00   0.00     0.00   0.00   0.00
    29   6     0.21  -0.13  -0.13    -0.02   0.01   0.01     0.00   0.00   0.00
    30   1     0.28   0.04   0.10    -0.02   0.00  -0.01     0.00   0.00   0.00
    31   1     0.00   0.00   0.00    -0.01   0.01   0.00     0.00   0.00   0.00
    32   6     0.01  -0.01   0.00     0.02  -0.01   0.00     0.00   0.00   0.00
    33   1    -0.15   0.23   0.26     0.01  -0.02  -0.02     0.00   0.00   0.00
    34   1     0.03  -0.01   0.00     0.00   0.00   0.03     0.00   0.00   0.00
    35   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00    -0.01   0.00   0.00    -0.01  -0.01   0.01
    38   1    -0.01   0.01   0.00    -0.02  -0.01   0.00     0.00   0.00   0.00
    39   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01  -0.01
    44   1     0.03   0.16   0.17     0.00   0.38   0.47    -0.01   0.02   0.03
    45   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    46   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    47   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    48   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01   0.00
    49   7     0.00   0.00   0.00     0.00   0.00   0.00    -0.05  -0.02   0.04
    50   1     0.00  -0.01   0.00    -0.01  -0.03   0.01     0.16   0.54  -0.19
    51   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.06  -0.01  -0.01
    52   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.02   0.05
    53   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.01   0.00
    54   1     0.00   0.00   0.00     0.01   0.00   0.00    -0.14  -0.03   0.04
    55   1     0.00   0.00   0.00     0.00   0.01  -0.01     0.01  -0.15   0.10
    56   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.02  -0.01
    57   1    -0.01   0.00   0.01    -0.02   0.01   0.03     0.50  -0.11  -0.55
                    136                    137                    138
                      A                      A                      A
 Frequencies --   1752.1725              3084.8078              3102.8457
 Red. masses --      5.8342                 1.0839                 1.0669
 Frc consts  --     10.5532                 6.0769                 6.0517
 IR Inten    --      0.0122                87.4592                16.7294
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.24  -0.19   0.03     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.30   0.08  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
     3   6    -0.16  -0.10   0.02     0.00   0.00   0.00     0.00   0.00   0.00
     4   6     0.26   0.21  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
     5   6    -0.27  -0.08   0.06     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.09   0.07  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.03   0.02  -0.01     0.00   0.00   0.00     0.02   0.01  -0.07
     8   6     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.01   0.02   0.00     0.00  -0.02   0.00     0.02  -0.29  -0.03
    10   1    -0.01  -0.01  -0.01    -0.01   0.01   0.03    -0.25   0.22   0.89
    11   1    -0.32   0.17   0.11     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.13   0.03  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    13   1     0.09   0.33   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.14  -0.39  -0.04     0.00   0.00   0.00     0.01   0.00   0.00
    15   1     0.25  -0.16  -0.10     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    32   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   6     0.00   0.00   0.00     0.01  -0.08  -0.01     0.00   0.00   0.00
    46   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    47   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    48   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    49   7    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    50   1     0.01   0.03  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    51   1     0.00   0.00   0.00     0.00  -0.06   0.00     0.00   0.00   0.00
    52   1     0.00   0.00   0.00    -0.19   0.97   0.13     0.01  -0.04  -0.01
    53   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    54   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    55   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    56   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    57   1     0.03  -0.01  -0.03     0.00   0.01   0.00     0.00   0.00   0.00
                    139                    140                    141
                      A                      A                      A
 Frequencies --   3127.4138              3148.0223              3183.0891
 Red. masses --      1.0859                 1.0666                 1.0866
 Frc consts  --      6.2577                 6.2275                 6.4863
 IR Inten    --     45.9932                15.8392                10.3512
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   1     0.00  -0.03  -0.07     0.05   0.36   0.81     0.01   0.02   0.05
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00  -0.02
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   6     0.00   0.00   0.01     0.02   0.00  -0.07     0.01   0.01   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.03   0.44   0.88     0.00   0.03   0.06     0.00   0.05   0.11
    32   6     0.00   0.00   0.01     0.00   0.00   0.01     0.00  -0.03  -0.07
    33   1     0.00   0.00   0.00     0.01   0.00   0.00    -0.01   0.00   0.00
    34   1     0.02   0.03   0.00    -0.27  -0.32   0.01    -0.17  -0.20   0.01
    35   6     0.00  -0.04  -0.07     0.00   0.00  -0.01     0.00   0.00  -0.01
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    38   1    -0.01  -0.04  -0.10    -0.01  -0.07  -0.15     0.04   0.37   0.88
    39   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    47   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    48   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    49   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    50   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    51   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    52   1     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    53   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    54   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    55   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    56   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    57   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    142                    143                    144
                      A                      A                      A
 Frequencies --   3190.7865              3205.1356              3208.1885
 Red. masses --      1.0933                 1.0896                 1.0996
 Frc consts  --      6.5583                 6.5947                 6.6679
 IR Inten    --      3.7485                21.3795                 7.9287
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.01  -0.07  -0.02     0.01  -0.05  -0.02     0.00   0.00   0.00
     8   6     0.00   0.05   0.00     0.00  -0.07  -0.01     0.00   0.00   0.00
     9   1    -0.05   0.78   0.06    -0.04   0.55   0.04     0.00   0.00   0.00
    10   1    -0.06   0.04   0.21    -0.04   0.03   0.15     0.00   0.00   0.00
    11   1     0.00  -0.01   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.01   0.01   0.00     0.02  -0.01  -0.01     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   1     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.17   0.40
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.05  -0.07  -0.03
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.03
    32   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01  -0.02
    33   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.01  -0.01
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.57   0.66  -0.05
    35   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.08   0.20
    39   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    47   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    48   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    49   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    50   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    51   1     0.03  -0.57  -0.04    -0.05   0.81   0.05     0.00   0.00   0.00
    52   1     0.01  -0.03   0.00    -0.01   0.05   0.01     0.00   0.00   0.00
    53   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    54   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    55   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    56   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    57   1     0.00   0.02   0.00     0.01  -0.03   0.00     0.00   0.00   0.00
                    145                    146                    147
                      A                      A                      A
 Frequencies --   3253.8580              3259.5841              3268.7611
 Red. masses --      1.0889                 1.0881                 1.0911
 Frc consts  --      6.7925                 6.8118                 6.8689
 IR Inten    --      8.9566                 4.1019                 7.8236
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.09   0.03   0.06    -0.42  -0.15  -0.26    -0.16  -0.05  -0.10
    17   6    -0.01   0.00   0.00     0.03   0.01   0.02     0.02   0.00   0.01
    18   6     0.00   0.00   0.00     0.00  -0.04  -0.05     0.00   0.03   0.03
    19   6     0.01  -0.01   0.00    -0.02   0.01   0.01    -0.05   0.02   0.02
    20   1     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    21   1     0.00  -0.04  -0.05    -0.06   0.48   0.61     0.04  -0.30  -0.38
    22   1    -0.16   0.06   0.05     0.25  -0.09  -0.08     0.61  -0.23  -0.19
    23   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.02   0.03     0.00   0.00   0.00     0.01  -0.02  -0.03
    27   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6    -0.06  -0.02  -0.04    -0.01   0.00  -0.01    -0.02  -0.01  -0.01
    30   1     0.03  -0.25  -0.32    -0.01   0.04   0.05    -0.03   0.25   0.31
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.72   0.26   0.44     0.16   0.06   0.10     0.25   0.09   0.15
    34   1     0.01   0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    39   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    47   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    48   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    49   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    50   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    51   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    52   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    53   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    54   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    55   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    56   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    57   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    148                    149                    150
                      A                      A                      A
 Frequencies --   3277.9977              3288.4056              3297.5782
 Red. masses --      1.0950                 1.0990                 1.0901
 Frc consts  --      6.9323                 7.0020                 6.9843
 IR Inten    --     33.5268                15.7234                 0.4015
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.03  -0.02  -0.01
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.02   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   6     0.00   0.00   0.00     0.00   0.00   0.00     0.03  -0.02  -0.01
     5   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.04   0.01
     6   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.05  -0.02   0.01
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.04  -0.27  -0.04
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.57   0.27  -0.10
    13   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.29   0.20   0.11
    14   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.33   0.23   0.13
    15   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.06  -0.42  -0.06
    16   1     0.51   0.18   0.32     0.43   0.15   0.27     0.00   0.00   0.00
    17   6    -0.05  -0.01  -0.03    -0.04  -0.01  -0.03     0.00   0.00   0.00
    18   6     0.00  -0.02  -0.02     0.00  -0.01  -0.01     0.00   0.00   0.00
    19   6     0.01   0.00   0.00    -0.05   0.02   0.02     0.00   0.00   0.00
    20   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1    -0.03   0.20   0.26    -0.02   0.12   0.16     0.00   0.00   0.00
    22   1    -0.07   0.02   0.02     0.58  -0.22  -0.18     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.01  -0.04  -0.05     0.00   0.03   0.03     0.00   0.00   0.00
    27   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6    -0.02   0.00  -0.01     0.01   0.00   0.01     0.00   0.00   0.00
    30   1    -0.05   0.41   0.51     0.03  -0.30  -0.37     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.19   0.07   0.11    -0.12  -0.04  -0.07     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    47   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    48   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    49   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    50   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    51   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    52   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    53   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    54   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    55   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    56   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    57   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    151                    152                    153
                      A                      A                      A
 Frequencies --   3301.2705              3304.9999              3315.2422
 Red. masses --      1.0903                 1.0928                 1.0979
 Frc consts  --      7.0010                 7.0327                 7.1095
 IR Inten    --      0.3208                 1.1465                 0.9720
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03   0.02   0.01    -0.01   0.01   0.00     0.04  -0.03  -0.02
     2   6    -0.01  -0.05  -0.01    -0.01  -0.05  -0.01    -0.01  -0.04   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   6     0.04  -0.03  -0.02    -0.03   0.02   0.01     0.02  -0.01  -0.01
     5   6     0.00   0.03   0.00     0.00   0.00   0.00    -0.01  -0.05  -0.01
     6   6     0.01   0.00   0.00    -0.05  -0.02   0.01     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.01   0.00     0.00   0.01   0.00     0.00   0.01   0.00
    10   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.07   0.53   0.07     0.08   0.60   0.08     0.06   0.39   0.05
    12   1    -0.15  -0.07   0.03     0.56   0.26  -0.10     0.00   0.00   0.00
    13   1     0.31  -0.22  -0.12     0.11  -0.08  -0.04    -0.48   0.33   0.18
    14   1    -0.51   0.36   0.20     0.35  -0.25  -0.14    -0.25   0.17   0.10
    15   1    -0.04  -0.29  -0.04    -0.01  -0.03   0.00     0.09   0.59   0.08
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    47   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    48   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    49   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    50   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    51   1     0.00   0.02   0.00     0.00  -0.01   0.00     0.00   0.01   0.00
    52   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    53   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    54   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    55   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    56   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    57   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    154                    155                    156
                      A                      A                      A
 Frequencies --   3319.0929              3367.4803              3520.4642
 Red. masses --      1.1002                 1.0708                 1.0315
 Frc consts  --      7.1409                 7.1542                 7.5319
 IR Inten    --      0.0662               704.9276                72.7944
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04   0.03   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.01   0.03   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   6     0.02  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     5   6    -0.01  -0.05  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     6   6    -0.03  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1    -0.04  -0.29  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.36   0.17  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
    13   1     0.43  -0.30  -0.16     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.22   0.16   0.09     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.08   0.59   0.09     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.00   0.00   0.00     0.08   0.24   0.51
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.48  -0.14  -0.21
    25   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   7     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.04   0.00
    28   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.01
    39   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.26   0.41  -0.37
    45   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    47   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    48   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    49   7     0.00   0.00   0.00     0.00  -0.07   0.02     0.00   0.00   0.00
    50   1     0.00   0.00   0.00     0.06  -0.07  -0.11     0.00   0.00   0.00
    51   1     0.00   0.00   0.00     0.01   0.04   0.00     0.00   0.00   0.00
    52   1     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    53   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    54   1     0.00   0.00   0.00     0.00   0.02  -0.01     0.00   0.00   0.00
    55   1     0.00   0.00   0.00     0.03   0.00  -0.01     0.00   0.00   0.00
    56   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    57   1     0.00   0.00   0.00    -0.02   0.97  -0.16     0.00   0.00   0.00
                    157                    158                    159
                      A                      A                      A
 Frequencies --   3597.6231              3605.4640              3644.2945
 Red. masses --      1.0934                 1.0939                 1.0807
 Frc consts  --      8.3377                 8.3781                 8.4563
 IR Inten    --    173.6363               181.3339               114.7329
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.09   0.27   0.56    -0.09  -0.22  -0.47     0.00   0.00   0.00
    24   1     0.16  -0.05  -0.08     0.73  -0.20  -0.31     0.00   0.00   0.00
    25   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   7    -0.04   0.02  -0.07    -0.05   0.04   0.05     0.00   0.00   0.00
    28   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.01   0.01     0.00  -0.01  -0.01     0.00   0.00   0.00
    39   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.31  -0.52   0.45     0.09  -0.16   0.15     0.00   0.00   0.00
    45   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    47   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    48   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    49   7     0.00   0.00   0.00     0.00   0.00   0.00     0.03  -0.04  -0.05
    50   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.41   0.46   0.77
    51   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    52   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    53   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    54   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    55   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    56   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    57   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.12  -0.03
                    160                    161                    162
                      A                      A                      A
 Frequencies --   3822.9420              3924.6542              3952.4019
 Red. masses --      1.0569                 1.0657                 1.0453
 Frc consts  --      9.1006                 9.6716                 9.6213
 IR Inten    --    404.5670               105.9042                61.9424
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    32   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00    -0.01  -0.03  -0.06     0.00   0.00   0.00
    37   1     0.01   0.03   0.05     0.18   0.41   0.89     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.03  -0.04   0.01
    43   8     0.05   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    47   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    48   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    49   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    50   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    51   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    52   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    53   1     0.00   0.00   0.00     0.00   0.00   0.00     0.20   0.51  -0.42
    54   1     0.10  -0.16   0.14    -0.01   0.02  -0.02     0.00   0.00   0.00
    55   1    -0.96   0.03   0.09     0.05   0.00   0.00     0.00   0.00   0.00
    56   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.67   0.11   0.25
    57   1     0.00   0.04  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
                    163                    164                    165
                      A                      A                      A
 Frequencies --   3982.7710              4021.8099              4042.3385
 Red. masses --      1.0670                 1.0726                 1.0830
 Frc consts  --      9.9721                10.2216                10.4269
 IR Inten    --    173.9194               197.2130               176.1706
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00  -0.01  -0.02     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.05  -0.03   0.04
    43   8     0.00   0.00   0.00     0.04  -0.04   0.04     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   8     0.02  -0.02  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
    47   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    48   1    -0.34   0.38   0.86     0.00   0.00   0.00     0.00   0.00   0.00
    49   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    50   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    51   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    52   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    53   1     0.00   0.00   0.00     0.00   0.00   0.00     0.18   0.55  -0.44
    54   1     0.00   0.00   0.00    -0.34   0.68  -0.61     0.00   0.00   0.00
    55   1     0.00   0.00   0.00    -0.21  -0.01   0.04     0.00   0.00   0.00
    56   1     0.00   0.00   0.00     0.00   0.00   0.00     0.63  -0.14  -0.22
    57   1     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  6 and mass  12.00000
 Atom     5 has atomic number  6 and mass  12.00000
 Atom     6 has atomic number  6 and mass  12.00000
 Atom     7 has atomic number  6 and mass  12.00000
 Atom     8 has atomic number  6 and mass  12.00000
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  1 and mass   1.00783
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  1 and mass   1.00783
 Atom    14 has atomic number  1 and mass   1.00783
 Atom    15 has atomic number  1 and mass   1.00783
 Atom    16 has atomic number  1 and mass   1.00783
 Atom    17 has atomic number  6 and mass  12.00000
 Atom    18 has atomic number  6 and mass  12.00000
 Atom    19 has atomic number  6 and mass  12.00000
 Atom    20 has atomic number  1 and mass   1.00783
 Atom    21 has atomic number  1 and mass   1.00783
 Atom    22 has atomic number  1 and mass   1.00783
 Atom    23 has atomic number  1 and mass   1.00783
 Atom    24 has atomic number  1 and mass   1.00783
 Atom    25 has atomic number  6 and mass  12.00000
 Atom    26 has atomic number  6 and mass  12.00000
 Atom    27 has atomic number  7 and mass  14.00307
 Atom    28 has atomic number  6 and mass  12.00000
 Atom    29 has atomic number  6 and mass  12.00000
 Atom    30 has atomic number  1 and mass   1.00783
 Atom    31 has atomic number  1 and mass   1.00783
 Atom    32 has atomic number  6 and mass  12.00000
 Atom    33 has atomic number  1 and mass   1.00783
 Atom    34 has atomic number  1 and mass   1.00783
 Atom    35 has atomic number  6 and mass  12.00000
 Atom    36 has atomic number  8 and mass  15.99491
 Atom    37 has atomic number  1 and mass   1.00783
 Atom    38 has atomic number  1 and mass   1.00783
 Atom    39 has atomic number  8 and mass  15.99491
 Atom    40 has atomic number 29 and mass  62.92960
 Atom    41 has atomic number 17 and mass  34.96885
 Atom    42 has atomic number  8 and mass  15.99491
 Atom    43 has atomic number  8 and mass  15.99491
 Atom    44 has atomic number  1 and mass   1.00783
 Atom    45 has atomic number  6 and mass  12.00000
 Atom    46 has atomic number  8 and mass  15.99491
 Atom    47 has atomic number  8 and mass  15.99491
 Atom    48 has atomic number  1 and mass   1.00783
 Atom    49 has atomic number  7 and mass  14.00307
 Atom    50 has atomic number  1 and mass   1.00783
 Atom    51 has atomic number  1 and mass   1.00783
 Atom    52 has atomic number  1 and mass   1.00783
 Atom    53 has atomic number  1 and mass   1.00783
 Atom    54 has atomic number  1 and mass   1.00783
 Atom    55 has atomic number  1 and mass   1.00783
 Atom    56 has atomic number  1 and mass   1.00783
 Atom    57 has atomic number  1 and mass   1.00783
 Molecular mass:   467.10101 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  5040.05186********************
           X            1.00000   0.00078  -0.00066
           Y           -0.00079   0.99992  -0.01270
           Z            0.00065   0.01270   0.99992
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.01719     0.00269     0.00264
 Rotational constants (GHZ):           0.35808     0.05596     0.05499
 Zero-point vibrational energy    1276618.9 (Joules/Mol)
                                  305.11923 (Kcal/Mol)
 Warning -- explicit consideration of  53 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     15.53    33.55    41.57    43.31    58.89
          (Kelvin)             61.07    70.68    74.71    83.11    99.83
                              109.85   120.73   124.73   126.90   149.79
                              171.48   191.85   209.67   222.94   233.95
                              251.45   271.34   277.13   288.46   299.67
                              329.79   341.52   369.30   376.51   404.53
                              423.48   438.60   454.87   466.38   508.22
                              515.63   527.67   532.39   544.25   561.22
                              580.70   587.66   628.34   629.84   644.73
                              700.20   702.81   711.45   747.95   785.48
                              817.99   824.75   844.46   908.92   925.62
                              941.66   950.87   960.29  1037.88  1074.64
                             1086.46  1146.19  1147.77  1200.61  1207.98
                             1222.00  1226.26  1268.89  1301.22  1305.49
                             1390.10  1412.96  1422.37  1446.23  1460.65
                             1473.24  1494.58  1509.13  1512.17  1513.05
                             1534.45  1535.91  1538.86  1562.75  1577.26
                             1581.73  1602.22  1609.23  1619.84  1644.56
                             1667.78  1680.58  1687.26  1713.04  1737.78
                             1742.06  1753.44  1767.32  1788.18  1800.45
                             1824.63  1833.71  1838.28  1863.08  1893.50
                             1927.98  1950.09  1951.97  1981.40  1993.18
                             2032.11  2055.07  2065.37  2074.52  2085.08
                             2096.99  2097.82  2106.99  2125.97  2126.03
                             2186.57  2194.20  2208.71  2211.27  2219.49
                             2262.72  2283.14  2295.72  2394.10  2404.66
                             2437.64  2443.91  2470.63  2484.65  2486.76
                             2520.98  4438.34  4464.30  4499.65  4529.30
                             4579.75  4590.82  4611.47  4615.86  4681.57
                             4689.81  4703.01  4716.30  4731.28  4744.47
                             4749.79  4755.15  4769.89  4775.43  4845.05
                             5065.16  5176.17  5187.45  5243.32  5500.35
                             5646.70  5686.62  5730.31  5786.48  5816.02
 
 Zero-point correction=                           0.486238 (Hartree/Particle)
 Thermal correction to Energy=                    0.519210
 Thermal correction to Enthalpy=                  0.520154
 Thermal correction to Gibbs Free Energy=         0.417135
 Sum of electronic and zero-point Energies=          -3363.643749
 Sum of electronic and thermal Energies=             -3363.610777
 Sum of electronic and thermal Enthalpies=           -3363.609833
 Sum of electronic and thermal Free Energies=        -3363.712853
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  325.809            118.956            216.823
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             44.313
 Rotational               0.889              2.981             36.921
 Vibrational            324.032            112.995            134.212
 Vibration     1          0.593              1.987              7.859
 Vibration     2          0.593              1.985              6.330
 Vibration     3          0.593              1.984              5.904
 Vibration     4          0.594              1.984              5.823
 Vibration     5          0.594              1.981              5.213
 Vibration     6          0.595              1.980              5.141
 Vibration     7          0.595              1.978              4.852
 Vibration     8          0.596              1.977              4.743
 Vibration     9          0.596              1.974              4.532
 Vibration    10          0.598              1.969              4.171
 Vibration    11          0.599              1.965              3.983
 Vibration    12          0.601              1.960              3.797
 Vibration    13          0.601              1.958              3.733
 Vibration    14          0.601              1.957              3.700
 Vibration    15          0.605              1.946              3.376
 Vibration    16          0.609              1.933              3.114
 Vibration    17          0.613              1.920              2.897
 Vibration    18          0.617              1.907              2.727
 Vibration    19          0.620              1.897              2.611
 Vibration    20          0.623              1.888              2.519
 Vibration    21          0.627              1.873              2.384
 Vibration    22          0.633              1.856              2.242
 Vibration    23          0.635              1.850              2.202
 Vibration    24          0.638              1.839              2.129
 Vibration    25          0.642              1.828              2.059
 Vibration    26          0.652              1.796              1.885
 Vibration    27          0.656              1.783              1.822
 Vibration    28          0.666              1.752              1.684
 Vibration    29          0.669              1.743              1.650
 Vibration    30          0.681              1.708              1.527
 Vibration    31          0.689              1.684              1.449
 Vibration    32          0.696              1.665              1.390
 Vibration    33          0.703              1.643              1.330
 Vibration    34          0.709              1.627              1.289
 Vibration    35          0.729              1.569              1.152
 Vibration    36          0.733              1.558              1.129
 Vibration    37          0.740              1.541              1.093
 Vibration    38          0.742              1.534              1.080
 Vibration    39          0.749              1.516              1.046
 Vibration    40          0.758              1.491              1.000
 Vibration    41          0.769              1.462              0.949
 Vibration    42          0.773              1.452              0.932
 Vibration    43          0.797              1.390              0.837
 Vibration    44          0.798              1.388              0.834
 Vibration    45          0.807              1.365              0.802
 Vibration    46          0.843              1.280              0.692
 Vibration    47          0.844              1.276              0.688
 Vibration    48          0.850              1.262              0.672
 Vibration    49          0.875              1.206              0.610
 Vibration    50          0.901              1.149              0.553
 Vibration    51          0.925              1.099              0.507
 Vibration    52          0.929              1.089              0.498
 Vibration    53          0.944              1.060              0.473
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.135433-191       -191.868275       -441.793029
 Total V=0       0.610112D+32         31.785410         73.188611
 Vib (Bot)       0.652726-208       -208.185269       -479.364297
 Vib (Bot)    1  0.191915D+02          1.283109          2.954468
 Vib (Bot)    2  0.888279D+01          0.948549          2.184115
 Vib (Bot)    3  0.716609D+01          0.855282          1.969360
 Vib (Bot)    4  0.687800D+01          0.837462          1.928327
 Vib (Bot)    5  0.505430D+01          0.703661          1.620240
 Vib (Bot)    6  0.487322D+01          0.687816          1.583754
 Vib (Bot)    7  0.420864D+01          0.624142          1.437140
 Vib (Bot)    8  0.398019D+01          0.599903          1.381329
 Vib (Bot)    9  0.357572D+01          0.553363          1.274166
 Vib (Bot)   10  0.297280D+01          0.473166          1.089506
 Vib (Bot)   11  0.269890D+01          0.431187          0.992845
 Vib (Bot)   12  0.245281D+01          0.389664          0.897235
 Vib (Bot)   13  0.237310D+01          0.375317          0.864198
 Vib (Bot)   14  0.233192D+01          0.367714          0.846692
 Vib (Bot)   15  0.196966D+01          0.294392          0.677862
 Vib (Bot)   16  0.171497D+01          0.234257          0.539397
 Vib (Bot)   17  0.152760D+01          0.184010          0.423698
 Vib (Bot)   18  0.139314D+01          0.143994          0.331559
 Vib (Bot)   19  0.130670D+01          0.116175          0.267504
 Vib (Bot)   20  0.124232D+01          0.094235          0.216983
 Vib (Bot)   21  0.115129D+01          0.061185          0.140883
 Vib (Bot)   22  0.106180D+01          0.026043          0.059966
 Vib (Bot)   23  0.103806D+01          0.016222          0.037352
 Vib (Bot)   24  0.994349D+00         -0.002461         -0.005667
 Vib (Bot)   25  0.954237D+00         -0.020344         -0.046843
 Vib (Bot)   26  0.859574D+00         -0.065717         -0.151319
 Vib (Bot)   27  0.827034D+00         -0.082477         -0.189909
 Vib (Bot)   28  0.757947D+00         -0.120361         -0.277142
 Vib (Bot)   29  0.741601D+00         -0.129829         -0.298943
 Vib (Bot)   30  0.683389D+00         -0.165332         -0.380691
 Vib (Bot)   31  0.648170D+00         -0.188311         -0.433602
 Vib (Bot)   32  0.622144D+00         -0.206109         -0.474583
 Vib (Bot)   33  0.595966D+00         -0.224779         -0.517572
 Vib (Bot)   34  0.578484D+00         -0.237708         -0.547344
 Vib (Bot)   35  0.521225D+00         -0.282974         -0.651573
 Vib (Bot)   36  0.511987D+00         -0.290741         -0.669457
 Vib (Bot)   37  0.497516D+00         -0.303193         -0.698127
 Vib (Bot)   38  0.492000D+00         -0.308035         -0.709277
 Vib (Bot)   39  0.478557D+00         -0.320066         -0.736979
 Vib (Bot)   40  0.460230D+00         -0.337025         -0.776030
 Vib (Bot)   41  0.440437D+00         -0.356116         -0.819987
 Vib (Bot)   42  0.433667D+00         -0.362844         -0.835479
 Vib (Bot)   43  0.396869D+00         -0.401352         -0.924148
 Vib (Bot)   44  0.395599D+00         -0.402745         -0.927355
 Vib (Bot)   45  0.383275D+00         -0.416490         -0.959003
 Vib (Bot)   46  0.341689D+00         -0.466369         -1.073855
 Vib (Bot)   47  0.339884D+00         -0.468670         -1.079152
 Vib (Bot)   48  0.333996D+00         -0.476259         -1.096627
 Vib (Bot)   49  0.310540D+00         -0.507883         -1.169443
 Vib (Bot)   50  0.288574D+00         -0.539743         -1.242803
 Vib (Bot)   51  0.271099D+00         -0.566872         -1.305272
 Vib (Bot)   52  0.267629D+00         -0.572466         -1.318153
 Vib (Bot)   53  0.257823D+00         -0.588678         -1.355481
 Vib (V=0)       0.294046D+16         15.468416         35.617343
 Vib (V=0)    1  0.196980D+02          1.294423          2.980518
 Vib (V=0)    2  0.939685D+01          0.972982          2.240374
 Vib (V=0)    3  0.768351D+01          0.885560          2.039076
 Vib (V=0)    4  0.739615D+01          0.869005          2.000959
 Vib (V=0)    5  0.557897D+01          0.746554          1.719005
 Vib (V=0)    6  0.539880D+01          0.732297          1.686176
 Vib (V=0)    7  0.473824D+01          0.675617          1.555666
 Vib (V=0)    8  0.451147D+01          0.654318          1.506623
 Vib (V=0)    9  0.411051D+01          0.613895          1.413546
 Vib (V=0)   10  0.351456D+01          0.545871          1.256914
 Vib (V=0)   11  0.324483D+01          0.511192          1.177062
 Vib (V=0)   12  0.300325D+01          0.477592          1.099696
 Vib (V=0)   13  0.292520D+01          0.466156          1.073364
 Vib (V=0)   14  0.288492D+01          0.460134          1.059498
 Vib (V=0)   15  0.253213D+01          0.403487          0.929063
 Vib (V=0)   16  0.228637D+01          0.359147          0.826967
 Vib (V=0)   17  0.210735D+01          0.323736          0.745429
 Vib (V=0)   18  0.198015D+01          0.296697          0.683171
 Vib (V=0)   19  0.189909D+01          0.278546          0.641376
 Vib (V=0)   20  0.183917D+01          0.264621          0.609312
 Vib (V=0)   21  0.175518D+01          0.244321          0.562569
 Vib (V=0)   22  0.167364D+01          0.223661          0.514998
 Vib (V=0)   23  0.165220D+01          0.218063          0.502108
 Vib (V=0)   24  0.161298D+01          0.207630          0.478085
 Vib (V=0)   25  0.157730D+01          0.197913          0.455712
 Vib (V=0)   26  0.149442D+01          0.174472          0.401737
 Vib (V=0)   27  0.146643D+01          0.166261          0.382830
 Vib (V=0)   28  0.140801D+01          0.148606          0.342178
 Vib (V=0)   29  0.139441D+01          0.144391          0.332473
 Vib (V=0)   30  0.134677D+01          0.129294          0.297710
 Vib (V=0)   31  0.131861D+01          0.120117          0.276579
 Vib (V=0)   32  0.129816D+01          0.113329          0.260950
 Vib (V=0)   33  0.127793D+01          0.106507          0.245242
 Vib (V=0)   34  0.126462D+01          0.101960          0.234772
 Vib (V=0)   35  0.122227D+01          0.087168          0.200711
 Vib (V=0)   36  0.121563D+01          0.084802          0.195265
 Vib (V=0)   37  0.120535D+01          0.081114          0.186772
 Vib (V=0)   38  0.120147D+01          0.079714          0.183548
 Vib (V=0)   39  0.119211D+01          0.076317          0.175725
 Vib (V=0)   40  0.117957D+01          0.071723          0.165147
 Vib (V=0)   41  0.116632D+01          0.066818          0.153855
 Vib (V=0)   42  0.116187D+01          0.065156          0.150027
 Vib (V=0)   43  0.113836D+01          0.056280          0.129590
 Vib (V=0)   44  0.113757D+01          0.055979          0.128896
 Vib (V=0)   45  0.113000D+01          0.053078          0.122217
 Vib (V=0)   46  0.110560D+01          0.043598          0.100388
 Vib (V=0)   47  0.110458D+01          0.043198          0.099468
 Vib (V=0)   48  0.110129D+01          0.041903          0.096485
 Vib (V=0)   49  0.108859D+01          0.036863          0.084881
 Vib (V=0)   50  0.107730D+01          0.032337          0.074458
 Vib (V=0)   51  0.106877D+01          0.028883          0.066505
 Vib (V=0)   52  0.106712D+01          0.028213          0.064964
 Vib (V=0)   53  0.106256D+01          0.026353          0.060680
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.396800D+09          8.598571         19.798942
 Rotational      0.261453D+08          7.417393         17.079178
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000478    0.000004678   -0.000002012
      2        6           0.000000589    0.000004734   -0.000000978
      3        6           0.000000330    0.000003558   -0.000001847
      4        6          -0.000001928    0.000002481   -0.000001688
      5        6          -0.000001152    0.000005053   -0.000002973
      6        6          -0.000000864    0.000004767   -0.000002289
      7        6           0.000001134    0.000002331    0.000001416
      8        6          -0.000000756    0.000004999    0.000000650
      9        1          -0.000000285    0.000002166   -0.000002115
     10        1           0.000003606   -0.000000003   -0.000002754
     11        1           0.000002078    0.000003822   -0.000002351
     12        1          -0.000001080    0.000005627   -0.000002386
     13        1           0.000000332    0.000005724   -0.000002958
     14        1           0.000000342    0.000003731   -0.000000827
     15        1          -0.000002092    0.000004233   -0.000001169
     16        1          -0.000000716   -0.000005158    0.000002900
     17        6          -0.000000157   -0.000004084    0.000002223
     18        6          -0.000000088   -0.000006369    0.000003339
     19        6          -0.000001208   -0.000006146    0.000003680
     20        1          -0.000000639   -0.000001209    0.000001310
     21        1          -0.000001814   -0.000002819    0.000001556
     22        1          -0.000001032   -0.000005850    0.000003428
     23        1          -0.000005755    0.000003242    0.000000770
     24        1           0.000001221   -0.000004320    0.000001874
     25        6          -0.000000006   -0.000000918    0.000002087
     26        6          -0.000001255   -0.000004298    0.000002310
     27        7           0.000010345   -0.000011222   -0.000004985
     28        6          -0.000000720   -0.000003039    0.000000827
     29        6          -0.000000852   -0.000003385    0.000002072
     30        1          -0.000001009   -0.000004869    0.000002971
     31        1           0.000002675   -0.000000493   -0.000000897
     32        6           0.000000034   -0.000001630    0.000001678
     33        1          -0.000001024   -0.000003822    0.000002711
     34        1          -0.000000446   -0.000001666    0.000001775
     35        6          -0.000000246   -0.000003441    0.000000975
     36        8           0.000002428   -0.000000823   -0.000000181
     37        1           0.000000802   -0.000000853    0.000000161
     38        1           0.000001022   -0.000001288   -0.000000400
     39        8           0.000000350    0.000000418    0.000000169
     40       29           0.000001394   -0.000000529   -0.000002998
     41       17          -0.000000760    0.000000620   -0.000000677
     42        8          -0.000001745   -0.000000605    0.000000269
     43        8           0.000001294    0.000001815    0.000002021
     44        1          -0.000000635   -0.000002207    0.000005763
     45        6          -0.000002726    0.000004359   -0.000001004
     46        8          -0.000001426    0.000003221   -0.000000875
     47        8          -0.000000288    0.000001594   -0.000000747
     48        1          -0.000000050    0.000004341   -0.000001863
     49        7          -0.000000238   -0.000002875   -0.000003356
     50        1           0.000000300    0.000001866   -0.000000745
     51        1          -0.000002257    0.000000961   -0.000002524
     52        1          -0.000000355    0.000000463   -0.000000371
     53        1          -0.000002305    0.000000577    0.000000893
     54        1           0.000002846    0.000000627   -0.000001378
     55        1           0.000002484    0.000000035   -0.000000826
     56        1          -0.000001652   -0.000000487    0.000000929
     57        1           0.000003473    0.000002364   -0.000000583
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000011222 RMS     0.000002727
 Red2BG is reusing G-inverse.
 Leave Link  716 at Tue May 18 11:17:35 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l9999.exe)
 1\1\GINC-COMP-LC-0011\Freq\UBHandHLYP\6-311++G(d,p)\C18H29Cl1Cu1N2O6(2
 +,2)\ACF6\18-May-2021\0\\#P BHandHLYP/6-311++G(d,p) Int=(Grid=UltraFin
 e) CPHF=(Grid=Fine) SCRF=PCM Opt=(modredundant,CalcAll)\\Phe_RS_H_Neu_
 CuCl_H2O\\2,2\C,-7.5192919927,0.0550004842,-0.3766278724\C,-6.30880546
 73,0.627641987,-0.5901959574\C,-5.2068456396,-0.168172621,-1.011199046
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 3.3840458042,0.8340179354,-0.64537112\H,4.5684684462,-1.87542898,-1.70
 42435149\H,3.2510791379,-0.9940091926,0.380043938\C,1.9874793453,1.334
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 36595977,1.9645426668,-2.0150962798\H,3.3324917879,0.4174684346,-1.645
 0934709\O,1.1378559044,0.2819713899,-0.2842058815\Cu,-0.3046925815,0.1
 45359513,0.8185258401\Cl,0.9141009391,0.1086918985,2.6220418377\O,-0.2
 794786893,-2.1736043033,0.003945115\O,-1.0598438366,3.2923707542,-0.82
 61876281\H,3.8547587965,2.7312662563,-1.3508485435\C,-2.9728400705,0.2
 710185235,1.115899574\O,-4.0461896919,-0.4766839285,1.5872899535\O,-1.
 8070452114,-0.0704388091,1.7863528158\H,-4.3654493379,-0.1069998642,2.
 4058474064\N,-1.4616226538,0.4569429137,-0.6809782069\H,-1.0374188516,
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 KNIGHT- SIRE, I'VE JUST RETURNED FROM THE FRONT
 KING-   HOW GOES THE BATTLE                    
 KNIGHT- THE SITUATION IS QUITE FLUID           
 KING-   WHAT DOES *THAT* MEAN                  
 KNIGHT- WE'RE UP THE CREEK                     
                THE WIZARD OF ID                
 Job cpu time:      20 days 10 hours 57 minutes 58.9 seconds.
 File lengths (MBytes):  RWF=   8828 Int=      0 D2E=      0 Chk=     93 Scr=      2
 Normal termination of Gaussian 09 at Tue May 18 11:17:35 2021.
